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

C33H41FN4O5 — CID 166629945

IUPAC(7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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](CC(=O)N2CCC[C@H]2C2CC2)N1
InChIInChI=1S/C33H41FN4O5/c34-26-10-2-1-8-24(26)21-35-32(41)27-11-3-4-18-43-25-9-5-7-22(19-25)13-16-30(39)36-28(33(42)37-27)20-31(40)38-17-6-12-29(38)23-14-15-23/h1-2,5,7-10,19,23,27-29H,3-4,6,11-18,20-21H2,(H,35,41)(H,36,39)(H,37,42)/t27-,28-,29-/m0/s1
InChIKeyQVGIFHDCHFYUMA-AWCRTANDSA-N
MW592.71 g/mol
LogP3.40
Rot. Bonds6

About (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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 166629945) has the molecular formula C33H41FN4O5 and a molecular weight of 592.71 g/mol. Its IUPAC name is (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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 CID166629945
Molecular FormulaC33H41FN4O5
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Name(7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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](CC(=O)N2CCC[C@H]2C2CC2)N1
InChIInChI=1S/C33H41FN4O5/c34-26-10-2-1-8-24(26)21-35-32(41)27-11-3-4-18-43-25-9-5-7-22(19-25)13-16-30(39)36-28(33(42)37-27)20-31(40)38-17-6-12-29(38)23-14-15-23/h1-2,5,7-10,19,23,27-29H,3-4,6,11-18,20-21H2,(H,35,41)(H,36,39)(H,37,42)/t27-,28-,29-/m0/s1
InChIKeyQVGIFHDCHFYUMA-AWCRTANDSA-N
XLogP3.40
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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 166629945) is (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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](CC(=O)N2CCC[C@H]2C2CC2)N1.
What is the InChIKey of (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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 QVGIFHDCHFYUMA-AWCRTANDSA-N. The full InChI is InChI=1S/C33H41FN4O5/c34-26-10-2-1-8-24(26)21-35-32(41)27-11-3-4-18-43-25-9-5-7-22(19-25)13-16-30(39)36-28(33(42)37-27)20-31(40)38-17-6-12-29(38)23-14-15-23/h1-2,5,7-10,19,23,27-29H,3-4,6,11-18,20-21H2,(H,35,41)(H,36,39)(H,37,42)/t27-,28-,29-/m0/s1.
What are the key properties of (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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 592.71 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-10-[2-[(2S)-2-cyclopropylpyrrolidin-1-yl]-2-oxoethyl]-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 166629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).