(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione

C29H40FN3O4 — CID 71055771

IUPAC(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
SMILESCCc1cccc(CNC[C@@H](O)[C@@H]2Cc3cc(F)cc(c3)OCCCCC(=O)NC(C(C)C)C(=O)N2)c1
InChIInChI=1S/C29H40FN3O4/c1-4-20-8-7-9-21(12-20)17-31-18-26(34)25-15-22-13-23(30)16-24(14-22)37-11-6-5-10-27(35)33-28(19(2)3)29(36)32-25/h7-9,12-14,16,19,25-26,28,31,34H,4-6,10-11,15,17-18H2,1-3H3,(H,32,36)(H,33,35)/t25-,26+,28?/m0/s1
InChIKeyWQKQHUZVMWKSEV-VEPNZUSMSA-N
MW513.65 g/mol
LogP3.27
Rot. Bonds7

About (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione

(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (PubChem CID 71055771) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione.

Molecular Properties

Compound Name(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
PubChem CID71055771
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
SMILESCCc1cccc(CNC[C@@H](O)[C@@H]2Cc3cc(F)cc(c3)OCCCCC(=O)NC(C(C)C)C(=O)N2)c1
InChIInChI=1S/C29H40FN3O4/c1-4-20-8-7-9-21(12-20)17-31-18-26(34)25-15-22-13-23(30)16-24(14-22)37-11-6-5-10-27(35)33-28(19(2)3)29(36)32-25/h7-9,12-14,16,19,25-26,28,31,34H,4-6,10-11,15,17-18H2,1-3H3,(H,32,36)(H,33,35)/t25-,26+,28?/m0/s1
InChIKeyWQKQHUZVMWKSEV-VEPNZUSMSA-N
XLogP3.27
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione with MolForge

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Related Compounds

13-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 71055720
(13S)-13-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-17-fluoro-7-propyl-2-oxa-7,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 58650906
14-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-18-fluoro-11-(methoxymethyl)-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 10119794
12-[2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-8-methyl-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 10279778
2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 71055822
12-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 22272348
13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272366
13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-10-prop-2-ynyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272358
(14S)-14-[(1R)-2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-18-fluoro-7-propyl-2-oxa-7,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-8,12-dione
CID 58651020
(12S)-16-fluoro-12-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8-methyl-9-(2-sulfanylethyl)-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione
CID 89231616
17-fluoro-13-[1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-9-methyl-10-(2-methylsulfanylethyl)-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-8,11-dione
CID 22272386
2-[13-[2-[(5-ethyl-3-pyridinyl)methylamino]-1-hydroxyethyl]-17-fluoro-9-methyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
CID 22272326

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
The IUPAC name of (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione (CID 71055771) is (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione.
What is the SMILES notation for (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
The canonical SMILES for (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is CCc1cccc(CNC[C@@H](O)[C@@H]2Cc3cc(F)cc(c3)OCCCCC(=O)NC(C(C)C)C(=O)N2)c1.
What is the InChIKey of (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
The InChIKey is WQKQHUZVMWKSEV-VEPNZUSMSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-4-20-8-7-9-21(12-20)17-31-18-26(34)25-15-22-13-23(30)16-24(14-22)37-11-6-5-10-27(35)33-28(19(2)3)29(36)32-25/h7-9,12-14,16,19,25-26,28,31,34H,4-6,10-11,15,17-18H2,1-3H3,(H,32,36)(H,33,35)/t25-,26+,28?/m0/s1.
What are the key properties of (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione?
(12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione has a molecular weight of 513.65 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(1R)-2-[(3-ethylphenyl)methylamino]-1-hydroxyethyl]-16-fluoro-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.3.1]octadeca-1(17),14(18),15-triene-7,10-dione is sourced from PubChem (CID 71055771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).