(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C29H32F2N4O4 — CID 122600618

IUPAC(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CC5CCC4C5)C3)cc2c1
InChIInChI=1S/C29H32F2N4O4/c1-38-23-7-8-25-20(11-23)12-26(32-25)28(37)34-16-22(15-33-13-19-5-6-21(33)9-19)35(27(36)17-34)14-18-3-2-4-24(10-18)39-29(30)31/h2-4,7-8,10-12,19,21-22,29,32H,5-6,9,13-17H2,1H3/t19?,21?,22-/m0/s1
InChIKeyPVJWOFGRVKYWPN-VTLFHKLASA-N
MW538.60 g/mol
LogP4.12
Rot. Bonds8

About (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600618) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600618
Molecular FormulaC29H32F2N4O4
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CC5CCC4C5)C3)cc2c1
InChIInChI=1S/C29H32F2N4O4/c1-38-23-7-8-25-20(11-23)12-26(32-25)28(37)34-16-22(15-33-13-19-5-6-21(33)9-19)35(27(36)17-34)14-18-3-2-4-24(10-18)39-29(30)31/h2-4,7-8,10-12,19,21-22,29,32H,5-6,9,13-17H2,1H3/t19?,21?,22-/m0/s1
InChIKeyPVJWOFGRVKYWPN-VTLFHKLASA-N
XLogP4.12
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600618) is (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CC5CCC4C5)C3)cc2c1.
What is the InChIKey of (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is PVJWOFGRVKYWPN-VTLFHKLASA-N. The full InChI is InChI=1S/C29H32F2N4O4/c1-38-23-7-8-25-20(11-23)12-26(32-25)28(37)34-16-22(15-33-13-19-5-6-21(33)9-19)35(27(36)17-34)14-18-3-2-4-24(10-18)39-29(30)31/h2-4,7-8,10-12,19,21-22,29,32H,5-6,9,13-17H2,1H3/t19?,21?,22-/m0/s1.
What are the key properties of (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 538.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-[[3-(difluoromethoxy)phenyl]methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).