4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid

About 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid

4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid (PubChem CID 67117857) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name	4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
PubChem CID	67117857
Molecular Formula	C24H28FN5O4
Molecular Weight	469.52 g/mol
Exact Mass	469.21
IUPAC Name	4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
SMILES	C=C[C@]1(F)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)O)cc3OC)ncc2N(C)C1=O
InChI	InChI=1S/C24H28FN5O4/c1-4-24(25)14-30(16-8-6-5-7-9-16)20-18(29(2)22(24)33)13-26-23(28-20)27-17-11-10-15(21(31)32)12-19(17)34-3/h4,10-13,16H,1,5-9,14H2,2-3H3,(H,31,32)(H,26,27,28)/t24-/m0/s1
InChIKey	DNEIQSLGVJDPCA-DEOSSOPVSA-N
XLogP	3.94
TPSA	107.89 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid (CID 67117857) is 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid is C=C[C@]1(F)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)O)cc3OC)ncc2N(C)C1=O.

What is the InChIKey of 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

The InChIKey is DNEIQSLGVJDPCA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-4-24(25)14-30(16-8-6-5-7-9-16)20-18(29(2)22(24)33)13-26-23(28-20)27-17-11-10-15(21(31)32)12-19(17)34-3/h4,10-13,16H,1,5-9,14H2,2-3H3,(H,31,32)(H,26,27,28)/t24-/m0/s1.

What are the key properties of 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid?

4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid has a molecular weight of 469.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 67117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).