(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C27H24ClFN3OP — CID 177367107

IUPAC(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESCc1ccc(Cl)c2c1C(=O)N(C)C1C[C@H]2n2c1nc1ccc(-c3ccc(P(C)C)c(F)c3)cc12
InChIInChI=1S/C27H24ClFN3OP/c1-14-5-8-17(28)25-21-13-22(31(2)27(33)24(14)25)26-30-19-9-6-16(12-20(19)32(21)26)15-7-10-23(34(3)4)18(29)11-15/h5-12,21-22H,13H2,1-4H3/t21-,22?/m1/s1
InChIKeyJOAUBUSTEPVWKF-ZMFCMNQTSA-N
MW491.93 g/mol
LogP6.29
Rot. Bonds2

About (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 177367107) has the molecular formula C27H24ClFN3OP and a molecular weight of 491.93 g/mol. Its IUPAC name is (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
PubChem CID177367107
Molecular FormulaC27H24ClFN3OP
Molecular Weight491.93 g/mol
Exact Mass491.13
IUPAC Name(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESCc1ccc(Cl)c2c1C(=O)N(C)C1C[C@H]2n2c1nc1ccc(-c3ccc(P(C)C)c(F)c3)cc12
InChIInChI=1S/C27H24ClFN3OP/c1-14-5-8-17(28)25-21-13-22(31(2)27(33)24(14)25)26-30-19-9-6-16(12-20(19)32(21)26)15-7-10-23(34(3)4)18(29)11-15/h5-12,21-22H,13H2,1-4H3/t21-,22?/m1/s1
InChIKeyJOAUBUSTEPVWKF-ZMFCMNQTSA-N
XLogP6.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The IUPAC name of (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 177367107) is (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.
What is the SMILES notation for (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The canonical SMILES for (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is Cc1ccc(Cl)c2c1C(=O)N(C)C1C[C@H]2n2c1nc1ccc(-c3ccc(P(C)C)c(F)c3)cc12.
What is the InChIKey of (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The InChIKey is JOAUBUSTEPVWKF-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H24ClFN3OP/c1-14-5-8-17(28)25-21-13-22(31(2)27(33)24(14)25)26-30-19-9-6-16(12-20(19)32(21)26)15-7-10-23(34(3)4)18(29)11-15/h5-12,21-22H,13H2,1-4H3/t21-,22?/m1/s1.
What are the key properties of (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 491.93 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 177367107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).