(7S,10R)-12-(3-chloro-4-methylbenzoyl)-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

C30H36ClFN4O4 — CID 169422172

IUPAC(7S,10R)-12-(3-chloro-4-methylbenzoyl)-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
SMILESCc1ccc(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/C30H36ClFN4O4/c1-18(2)25-16-35(29(39)21-10-8-19(3)23(31)15-21)17-27(37)33-12-4-6-20-9-11-24(32)22(14-20)30(40)36-13-5-7-26(36)28(38)34-25/h8-11,14-15,18,25-26H,4-7,12-13,16-17H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-/m0/s1
InChIKeyKWJNHYRYTQWINX-UIOOFZCWSA-N
MW571.09 g/mol
LogP3.74
Rot. Bonds2

About (7S,10R)-12-(3-chloro-4-methylbenzoyl)-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-methylbenzoyl)-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 169422172) has the molecular formula C30H36ClFN4O4 and a molecular weight of 571.09 g/mol. Its IUPAC name is (7S,10R)-12-(3-chloro-4-methylbenzoyl)-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-methylbenzoyl)-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 CID169422172
Molecular FormulaC30H36ClFN4O4
Molecular Weight571.09 g/mol
Exact Mass570.24
IUPAC Name(7S,10R)-12-(3-chloro-4-methylbenzoyl)-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
SMILESCc1ccc(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/C30H36ClFN4O4/c1-18(2)25-16-35(29(39)21-10-8-19(3)23(31)15-21)17-27(37)33-12-4-6-20-9-11-24(32)22(14-20)30(40)36-13-5-7-26(36)28(38)34-25/h8-11,14-15,18,25-26H,4-7,12-13,16-17H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-/m0/s1
InChIKeyKWJNHYRYTQWINX-UIOOFZCWSA-N
XLogP3.74
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.09
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S,10R)-12-(3-chloro-4-methylbenzoyl)-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-methylbenzoyl)-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-methylbenzoyl)-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 169422172) is (7S,10R)-12-(3-chloro-4-methylbenzoyl)-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-methylbenzoyl)-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-methylbenzoyl)-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 Cc1ccc(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-methylbenzoyl)-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 KWJNHYRYTQWINX-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H36ClFN4O4/c1-18(2)25-16-35(29(39)21-10-8-19(3)23(31)15-21)17-27(37)33-12-4-6-20-9-11-24(32)22(14-20)30(40)36-13-5-7-26(36)28(38)34-25/h8-11,14-15,18,25-26H,4-7,12-13,16-17H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-/m0/s1.
What are the key properties of (7S,10R)-12-(3-chloro-4-methylbenzoyl)-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-methylbenzoyl)-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 571.09 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-12-(3-chloro-4-methylbenzoyl)-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 169422172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).