(7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C30H36ClFN4O5 — CID 169417485

IUPAC(7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCOc1ccc(C(=O)N2CC(=O)NCCCc3ccc(F)c(c3)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(C)C)C2)cc1Cl
InChIInChI=1S/C30H36ClFN4O5/c1-18(2)24-16-35(29(39)20-9-11-26(41-3)22(31)15-20)17-27(37)33-12-4-6-19-8-10-23(32)21(14-19)30(40)36-13-5-7-25(36)28(38)34-24/h8-11,14-15,18,24-25H,4-7,12-13,16-17H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-/m0/s1
InChIKeyPCAJMPSQRBWSKP-DQEYMECFSA-N
MW587.09 g/mol
LogP3.44
Rot. Bonds3

About (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169417485) has the molecular formula C30H36ClFN4O5 and a molecular weight of 587.09 g/mol. Its IUPAC name is (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169417485
Molecular FormulaC30H36ClFN4O5
Molecular Weight587.09 g/mol
Exact Mass586.24
IUPAC Name(7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCOc1ccc(C(=O)N2CC(=O)NCCCc3ccc(F)c(c3)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(C)C)C2)cc1Cl
InChIInChI=1S/C30H36ClFN4O5/c1-18(2)24-16-35(29(39)20-9-11-26(41-3)22(31)15-20)17-27(37)33-12-4-6-19-8-10-23(32)21(14-19)30(40)36-13-5-7-25(36)28(38)34-24/h8-11,14-15,18,24-25H,4-7,12-13,16-17H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-/m0/s1
InChIKeyPCAJMPSQRBWSKP-DQEYMECFSA-N
XLogP3.44
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.09
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169417485) is (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is COc1ccc(C(=O)N2CC(=O)NCCCc3ccc(F)c(c3)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(C)C)C2)cc1Cl.
What is the InChIKey of (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is PCAJMPSQRBWSKP-DQEYMECFSA-N. The full InChI is InChI=1S/C30H36ClFN4O5/c1-18(2)24-16-35(29(39)20-9-11-26(41-3)22(31)15-20)17-27(37)33-12-4-6-19-8-10-23(32)21(14-19)30(40)36-13-5-7-25(36)28(38)34-24/h8-11,14-15,18,24-25H,4-7,12-13,16-17H2,1-3H3,(H,33,37)(H,34,38)/t24-,25-/m0/s1.
What are the key properties of (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 587.09 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-12-(3-chloro-4-methoxybenzoyl)-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169417485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).