(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

C32H35F2N3O4 — CID 138550002

IUPAC(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CCc2ccc(F)cc2)N1
InChIInChI=1S/C32H35F2N3O4/c33-25-15-11-22(12-16-25)13-17-29-32(40)37-28(31(39)35-21-24-7-1-2-9-27(24)34)10-3-4-19-41-26-8-5-6-23(20-26)14-18-30(38)36-29/h1-2,5-9,11-12,15-16,20,28-29H,3-4,10,13-14,17-19,21H2,(H,35,39)(H,36,38)(H,37,40)/t28-,29-/m0/s1
InChIKeyMHQNYRFXAWQKCH-VMPREFPWSA-N
MW563.65 g/mol
LogP4.38
Rot. Bonds6

About (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138550002) has the molecular formula C32H35F2N3O4 and a molecular weight of 563.65 g/mol. Its IUPAC name is (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138550002
Molecular FormulaC32H35F2N3O4
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CCc2ccc(F)cc2)N1
InChIInChI=1S/C32H35F2N3O4/c33-25-15-11-22(12-16-25)13-17-29-32(40)37-28(31(39)35-21-24-7-1-2-9-27(24)34)10-3-4-19-41-26-8-5-6-23(20-26)14-18-30(38)36-29/h1-2,5-9,11-12,15-16,20,28-29H,3-4,10,13-14,17-19,21H2,(H,35,39)(H,36,38)(H,37,40)/t28-,29-/m0/s1
InChIKeyMHQNYRFXAWQKCH-VMPREFPWSA-N
XLogP4.38
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138550002) is (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.
What is the SMILES notation for (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CCc2ccc(F)cc2)N1.
What is the InChIKey of (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is MHQNYRFXAWQKCH-VMPREFPWSA-N. The full InChI is InChI=1S/C32H35F2N3O4/c33-25-15-11-22(12-16-25)13-17-29-32(40)37-28(31(39)35-21-24-7-1-2-9-27(24)34)10-3-4-19-41-26-8-5-6-23(20-26)14-18-30(38)36-29/h1-2,5-9,11-12,15-16,20,28-29H,3-4,10,13-14,17-19,21H2,(H,35,39)(H,36,38)(H,37,40)/t28-,29-/m0/s1.
What are the key properties of (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138550002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).