(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione

C31H38FN3O4 — CID 89231611

IUPAC(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
SMILESC#CCC1NC(=O)CCCCOc2ccc(cc2F)C[C@@H]([C@H](O)CNC2(c3cccc(CC)c3)CC2)NC1=O
InChIInChI=1S/C31H38FN3O4/c1-3-8-25-30(38)35-26(27(36)20-33-31(14-15-31)23-10-7-9-21(4-2)17-23)19-22-12-13-28(24(32)18-22)39-16-6-5-11-29(37)34-25/h1,7,9-10,12-13,17-18,25-27,33,36H,4-6,8,11,14-16,19-20H2,2H3,(H,34,37)(H,35,38)/t25?,26-,27+/m0/s1
InChIKeyRWVOUWDHNKFGSH-GDRMZMBQSA-N
MW535.66 g/mol
LogP3.13
Rot. Bonds7

About (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione

(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione (PubChem CID 89231611) has the molecular formula C31H38FN3O4 and a molecular weight of 535.66 g/mol. Its IUPAC name is (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione.

Molecular Properties

Compound Name(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
PubChem CID89231611
Molecular FormulaC31H38FN3O4
Molecular Weight535.66 g/mol
Exact Mass535.28
IUPAC Name(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione
SMILESC#CCC1NC(=O)CCCCOc2ccc(cc2F)C[C@@H]([C@H](O)CNC2(c3cccc(CC)c3)CC2)NC1=O
InChIInChI=1S/C31H38FN3O4/c1-3-8-25-30(38)35-26(27(36)20-33-31(14-15-31)23-10-7-9-21(4-2)17-23)19-22-12-13-28(24(32)18-22)39-16-6-5-11-29(37)34-25/h1,7,9-10,12-13,17-18,25-27,33,36H,4-6,8,11,14-16,19-20H2,2H3,(H,34,37)(H,35,38)/t25?,26-,27+/m0/s1
InChIKeyRWVOUWDHNKFGSH-GDRMZMBQSA-N
XLogP3.13
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
The IUPAC name of (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione (CID 89231611) is (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione.
What is the SMILES notation for (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
The canonical SMILES for (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione is C#CCC1NC(=O)CCCCOc2ccc(cc2F)C[C@@H]([C@H](O)CNC2(c3cccc(CC)c3)CC2)NC1=O.
What is the InChIKey of (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
The InChIKey is RWVOUWDHNKFGSH-GDRMZMBQSA-N. The full InChI is InChI=1S/C31H38FN3O4/c1-3-8-25-30(38)35-26(27(36)20-33-31(14-15-31)23-10-7-9-21(4-2)17-23)19-22-12-13-28(24(32)18-22)39-16-6-5-11-29(37)34-25/h1,7,9-10,12-13,17-18,25-27,33,36H,4-6,8,11,14-16,19-20H2,2H3,(H,34,37)(H,35,38)/t25?,26-,27+/m0/s1.
What are the key properties of (12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione?
(12S)-12-[(1R)-2-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione has a molecular weight of 535.66 g/mol, XLogP of 3.13, 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-[[1-(3-ethylphenyl)cyclopropyl]amino]-1-hydroxyethyl]-16-fluoro-9-prop-2-ynyl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-7,10-dione is sourced from PubChem (CID 89231611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).