6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one

C29H29FN6O2 — CID 53303867

IUPAC6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(N3CCN(c4nc5ccc(F)cc5[nH]4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H29FN6O2/c30-18-9-10-22-23(15-18)33-29(32-22)35-13-11-34(12-14-35)25-16-21-27(20-6-2-1-5-19(20)25)31-17-36(28(21)38)24-7-3-4-8-26(24)37/h1-2,5-6,9-10,15-17,24,26,37H,3-4,7-8,11-14H2,(H,32,33)/t24-,26-/m0/s1
InChIKeyPDSSYIBJHQXLEF-AHWVRZQESA-N
MW512.59 g/mol
LogP4.37
Rot. Bonds3

About 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one

6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (PubChem CID 53303867) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
PubChem CID53303867
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
SMILESO=c1c2cc(N3CCN(c4nc5ccc(F)cc5[nH]4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H29FN6O2/c30-18-9-10-22-23(15-18)33-29(32-22)35-13-11-34(12-14-35)25-16-21-27(20-6-2-1-5-19(20)25)31-17-36(28(21)38)24-7-3-4-8-26(24)37/h1-2,5-6,9-10,15-17,24,26,37H,3-4,7-8,11-14H2,(H,32,33)/t24-,26-/m0/s1
InChIKeyPDSSYIBJHQXLEF-AHWVRZQESA-N
XLogP4.37
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The IUPAC name of 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one (CID 53303867) is 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is O=c1c2cc(N3CCN(c4nc5ccc(F)cc5[nH]4)CC3)c3ccccc3c2ncn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
The InChIKey is PDSSYIBJHQXLEF-AHWVRZQESA-N. The full InChI is InChI=1S/C29H29FN6O2/c30-18-9-10-22-23(15-18)33-29(32-22)35-13-11-34(12-14-35)25-16-21-27(20-6-2-1-5-19(20)25)31-17-36(28(21)38)24-7-3-4-8-26(24)37/h1-2,5-6,9-10,15-17,24,26,37H,3-4,7-8,11-14H2,(H,32,33)/t24-,26-/m0/s1.
What are the key properties of 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one?
6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one has a molecular weight of 512.59 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-fluoro-1H-benzimidazol-2-yl)piperazin-1-yl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 53303867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).