(4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

About (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

(4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 146205786) has the molecular formula C23H25Cl2FN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

Compound Name	(4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
PubChem CID	146205786
Molecular Formula	C23H25Cl2FN4O4
Molecular Weight	511.38 g/mol
Exact Mass	510.12
IUPAC Name	(4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
SMILES	CCN1C[C@@H]2CC(NCCCCl)c3c(C(=O)NCc4cccc(Cl)c4F)c(=O)c(O)c(n32)C1=O
InChI	InChI=1S/C23H25Cl2FN4O4/c1-2-29-11-13-9-15(27-8-4-7-24)18-16(20(31)21(32)19(23(29)34)30(13)18)22(33)28-10-12-5-3-6-14(25)17(12)26/h3,5-6,13,15,27,32H,2,4,7-11H2,1H3,(H,28,33)/t13-,15?/m0/s1
InChIKey	MLSRBVZPNSDYEC-CFMCSPIPSA-N
XLogP	2.96
TPSA	103.67 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The IUPAC name of (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 146205786) is (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

What is the SMILES notation for (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The canonical SMILES for (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is CCN1C[C@@H]2CC(NCCCCl)c3c(C(=O)NCc4cccc(Cl)c4F)c(=O)c(O)c(n32)C1=O.

What is the InChIKey of (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The InChIKey is MLSRBVZPNSDYEC-CFMCSPIPSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O4/c1-2-29-11-13-9-15(27-8-4-7-24)18-16(20(31)21(32)19(23(29)34)30(13)18)22(33)28-10-12-5-3-6-14(25)17(12)26/h3,5-6,13,15,27,32H,2,4,7-11H2,1H3,(H,28,33)/t13-,15?/m0/s1.

What are the key properties of (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

(4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 511.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-(3-chloropropylamino)-6-ethyl-9-hydroxy-7,10-dioxo-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 146205786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).