(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C25H26FN3O6 — CID 90328065

IUPAC(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3ccc(F)cc3OC3CC3)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O
InChIInChI=1S/C25H26FN3O6/c1-33-23-21-25(32)29-15-4-5-17(9-15)35-20(29)12-28(21)11-18(22(23)30)24(31)27-10-13-2-3-14(26)8-19(13)34-16-6-7-16/h2-3,8,11,15-17,20H,4-7,9-10,12H2,1H3,(H,27,31)/t15-,17+,20+/m1/s1
InChIKeyOYLJFJQEGHRDAZ-SYNHAJSKSA-N
MW483.50 g/mol
LogP2.20
Rot. Bonds6

About (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 90328065) has the molecular formula C25H26FN3O6 and a molecular weight of 483.50 g/mol. Its IUPAC name is (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
PubChem CID90328065
Molecular FormulaC25H26FN3O6
Molecular Weight483.50 g/mol
Exact Mass483.18
IUPAC Name(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
SMILESCOc1c2n(cc(C(=O)NCc3ccc(F)cc3OC3CC3)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O
InChIInChI=1S/C25H26FN3O6/c1-33-23-21-25(32)29-15-4-5-17(9-15)35-20(29)12-28(21)11-18(22(23)30)24(31)27-10-13-2-3-14(26)8-19(13)34-16-6-7-16/h2-3,8,11,15-17,20H,4-7,9-10,12H2,1H3,(H,27,31)/t15-,17+,20+/m1/s1
InChIKeyOYLJFJQEGHRDAZ-SYNHAJSKSA-N
XLogP2.20
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649074
(1R,11S,13S,16R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-14,16-dimethyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 129167006
magnesium;(3,5-difluorophenyl)methanamine;bis((1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,11S,13S)-N-[(3,5-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid;dibromide
CID 158634351
1-(2,2-dihydroxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;1-(2,2-dimethoxyethyl)-5-methoxy-6-methoxycarbonyl-4-oxopyridine-3-carboxylic acid;bis((1R,11S,13S)-N-[(4-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);methane;(1R,11S,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 158069960
N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 140649065
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(11S,13S)-N-[(4-chloro-3-fluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 146337344
dimagnesium;(3S,5R)-5-aminooxan-3-ol;(1R,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12,15-dioxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-7-carboxamide;(1S,11S,13R)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12,15-dioxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-7-carboxamide;(1R,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12,15-dioxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-7-carboxamide;(1S,11S,13R)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12,15-dioxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-7-carboxamide;(11S)-N-[(2,4-difluorophenyl)methyl]-5-methoxy-3,6-dioxo-12,15-dioxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-7-carboxamide;methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate;tetrabromide
CID 159899741
4-(2,4-difluorophenyl)oxan-4-amine;bis((1R,13S)-N-[4-(2,4-difluorophenyl)oxan-4-yl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide);(1R,13S)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxylic acid
CID 158101740
(1S,11R,13S)-N-[(2,4-difluorophenyl)methyl]-5-hydroxy-14-methyl-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 90328406
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
azanium;magnesium;methanol;(1S,11R,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluoro-3-hydroxyphenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide;1,1,1-trichloro-2-chlorosulfonyloxyethane;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;2,2,2-trichloroethyl [2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;[2,4,6-trifluoro-3-[[[(1S,11R,13R)-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carbonyl]amino]methyl]phenyl] sulfate;dibromide
CID 167661608

Frequently Asked Questions

What is the IUPAC name of (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The IUPAC name of (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 90328065) is (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is COc1c2n(cc(C(=O)NCc3ccc(F)cc3OC3CC3)c1=O)C[C@@H]1O[C@H]3CC[C@H](C3)N1C2=O.
What is the InChIKey of (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
The InChIKey is OYLJFJQEGHRDAZ-SYNHAJSKSA-N. The full InChI is InChI=1S/C25H26FN3O6/c1-33-23-21-25(32)29-15-4-5-17(9-15)35-20(29)12-28(21)11-18(22(23)30)24(31)27-10-13-2-3-14(26)8-19(13)34-16-6-7-16/h2-3,8,11,15-17,20H,4-7,9-10,12H2,1H3,(H,27,31)/t15-,17+,20+/m1/s1.
What are the key properties of (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?
(1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,13S)-N-[(2-cyclopropyloxy-4-fluorophenyl)methyl]-5-methoxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 90328065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).