N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C66H78BClN6O8 — CID 160878891

IUPACN-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESC.CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2.CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(Cl)ccc31)C2
InChIInChI=1S/C27H27N3O2.C24H27ClN2O3.C14H20BNO3.CH4/c1-17(31)28-23-7-3-2-6-22(23)18-10-13-25-27(14-18)32-26-9-5-4-8-24(26)30(25)21-15-19-11-12-20(16-21)29-19;1-24(2,3)30-23(28)26-16-9-10-17(26)14-18(13-16)27-19-6-4-5-7-21(19)29-22-12-15(25)8-11-20(22)27;1-10(17)16-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15;/h2-10,13-14,19-21,29H,11-12,15-16H2,1H3,(H,28,31);4-8,11-12,16-18H,9-10,13-14H2,1-3H3;6-9H,1-5H3,(H,16,17);1H4/t19-,20+,21?;16-,17+,18?;;
InChIKeySMTRCYNMFPESND-ROMUHXKFSA-N
MW1129.65 g/mol
LogP14.93
Rot. Bonds6

About N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 160878891) has the molecular formula C66H78BClN6O8 and a molecular weight of 1129.65 g/mol. Its IUPAC name is N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID160878891
Molecular FormulaC66H78BClN6O8
Molecular Weight1129.65 g/mol
Exact Mass1128.57
IUPAC NameN-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESC.CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2.CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(Cl)ccc31)C2
InChIInChI=1S/C27H27N3O2.C24H27ClN2O3.C14H20BNO3.CH4/c1-17(31)28-23-7-3-2-6-22(23)18-10-13-25-27(14-18)32-26-9-5-4-8-24(26)30(25)21-15-19-11-12-20(16-21)29-19;1-24(2,3)30-23(28)26-16-9-10-17(26)14-18(13-16)27-19-6-4-5-7-21(19)29-22-12-15(25)8-11-20(22)27;1-10(17)16-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15;/h2-10,13-14,19-21,29H,11-12,15-16H2,1H3,(H,28,31);4-8,11-12,16-18H,9-10,13-14H2,1-3H3;6-9H,1-5H3,(H,16,17);1H4/t19-,20+,21?;16-,17+,18?;;
InChIKeySMTRCYNMFPESND-ROMUHXKFSA-N
XLogP14.93
TPSA143.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.65
LogP ≤ 514.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[3-(2-acetamidophenyl)phenoxazin-10-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59814688
N-[2-[10-(8-azabicyclo[3.2.1]octan-3-yl)-6-methoxyphenoxazin-3-yl]phenyl]acetamide
CID 11641072
N-[2-[10-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide
CID 11526496
N-[2-[9-(8-azabicyclo[3.2.1]octan-3-ylidene)xanthen-3-yl]phenyl]acetamide
CID 11582582
2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid
CID 158078758
N-[2-[10-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenothiazin-3-yl]phenyl]acetamide
CID 11577252
N-[2-[9-(8-azabicyclo[3.2.1]octan-3-yl)-8-hydroxy-9H-xanthen-3-yl]phenyl]acetamide
CID 69348754
tert-butyl 4-[3-[(Z)-N'-hydroxycarbamimidoyl]phenoxazin-10-yl]piperidine-1-carboxylate
CID 59809556
tert-butyl (1S,5R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71135953
tert-butyl 3-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939176
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70976041
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078999

Frequently Asked Questions

What is the IUPAC name of N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 160878891) is N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is C.CC(=O)Nc1ccccc1-c1ccc2c(c1)Oc1ccccc1N2C1C[C@H]2CC[C@@H](C1)N2.CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(Cl)ccc31)C2.
What is the InChIKey of N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is SMTRCYNMFPESND-ROMUHXKFSA-N. The full InChI is InChI=1S/C27H27N3O2.C24H27ClN2O3.C14H20BNO3.CH4/c1-17(31)28-23-7-3-2-6-22(23)18-10-13-25-27(14-18)32-26-9-5-4-8-24(26)30(25)21-15-19-11-12-20(16-21)29-19;1-24(2,3)30-23(28)26-16-9-10-17(26)14-18(13-16)27-19-6-4-5-7-21(19)29-22-12-15(25)8-11-20(22)27;1-10(17)16-12-9-7-6-8-11(12)15-18-13(2,3)14(4,5)19-15;/h2-10,13-14,19-21,29H,11-12,15-16H2,1H3,(H,28,31);4-8,11-12,16-18H,9-10,13-14H2,1-3H3;6-9H,1-5H3,(H,16,17);1H4/t19-,20+,21?;16-,17+,18?;;.
What are the key properties of N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 1129.65 g/mol, XLogP of 14.93, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[10-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenoxazin-3-yl]phenyl]acetamide;tert-butyl (1R,5S)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;methane;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 160878891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).