(7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

C33H47F2N5O5 — CID 138550092

IUPAC(7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC(F)(F)CC2)C(=O)N1
InChIInChI=1S/C33H47F2N5O5/c34-33(35)14-18-39(19-15-33)17-13-27-31(43)37-26(30(42)36-24-8-1-2-9-24)11-3-4-20-45-25-10-5-7-23(21-25)22-28(32(44)38-27)40-16-6-12-29(40)41/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,36,42)(H,37,43)(H,38,44)/t26-,27-,28-/m0/s1
InChIKeyQZRHSOMJWRXEON-KCHLEUMXSA-N
MW631.77 g/mol
LogP2.93
Rot. Bonds6

About (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide

(7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (PubChem CID 138550092) has the molecular formula C33H47F2N5O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
PubChem CID138550092
Molecular FormulaC33H47F2N5O5
Molecular Weight631.77 g/mol
Exact Mass631.35
IUPAC Name(7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
SMILESO=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC(F)(F)CC2)C(=O)N1
InChIInChI=1S/C33H47F2N5O5/c34-33(35)14-18-39(19-15-33)17-13-27-31(43)37-26(30(42)36-24-8-1-2-9-24)11-3-4-20-45-25-10-5-7-23(21-25)22-28(32(44)38-27)40-16-6-12-29(40)41/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,36,42)(H,37,43)(H,38,44)/t26-,27-,28-/m0/s1
InChIKeyQZRHSOMJWRXEON-KCHLEUMXSA-N
XLogP2.93
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-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,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The IUPAC name of (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide (CID 138550092) is (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-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,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The canonical SMILES for (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCC(F)(F)CC2)C(=O)N1.
What is the InChIKey of (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
The InChIKey is QZRHSOMJWRXEON-KCHLEUMXSA-N. The full InChI is InChI=1S/C33H47F2N5O5/c34-33(35)14-18-39(19-15-33)17-13-27-31(43)37-26(30(42)36-24-8-1-2-9-24)11-3-4-20-45-25-10-5-7-23(21-25)22-28(32(44)38-27)40-16-6-12-29(40)41/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,36,42)(H,37,43)(H,38,44)/t26-,27-,28-/m0/s1.
What are the key properties of (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide?
(7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide has a molecular weight of 631.77 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S)-N-cyclopentyl-10-[2-(4,4-difluoropiperidin-1-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide is sourced from PubChem (CID 138550092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).