2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride

C25H32ClFN4O — CID 136951821

IUPAC2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride
SMILESCl.O=c1[nH]c([C@H]2CC[C@@H](N3CCN(c4cccc(F)c4)CC3)C2)nc2c1CC1(CC2)CC1
InChIInChI=1S/C25H31FN4O.ClH/c26-18-2-1-3-19(15-18)29-10-12-30(13-11-29)20-5-4-17(14-20)23-27-22-6-7-25(8-9-25)16-21(22)24(31)28-23;/h1-3,15,17,20H,4-14,16H2,(H,27,28,31);1H/t17-,20+;/m0./s1
InChIKeyBLPQBETZNZFKPU-YFUYRHFLSA-N
MW459.01 g/mol
LogP4.06
Rot. Bonds3

About 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride

2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride (PubChem CID 136951821) has the molecular formula C25H32ClFN4O and a molecular weight of 459.01 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride.

Molecular Properties

Compound Name2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride
PubChem CID136951821
Molecular FormulaC25H32ClFN4O
Molecular Weight459.01 g/mol
Exact Mass458.22
IUPAC Name2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride
SMILESCl.O=c1[nH]c([C@H]2CC[C@@H](N3CCN(c4cccc(F)c4)CC3)C2)nc2c1CC1(CC2)CC1
InChIInChI=1S/C25H31FN4O.ClH/c26-18-2-1-3-19(15-18)29-10-12-30(13-11-29)20-5-4-17(14-20)23-27-22-6-7-25(8-9-25)16-21(22)24(31)28-23;/h1-3,15,17,20H,4-14,16H2,(H,27,28,31);1H/t17-,20+;/m0./s1
InChIKeyBLPQBETZNZFKPU-YFUYRHFLSA-N
XLogP4.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride?
The IUPAC name of 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride (CID 136951821) is 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride.
What is the SMILES notation for 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride?
The canonical SMILES for 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride is Cl.O=c1[nH]c([C@H]2CC[C@@H](N3CCN(c4cccc(F)c4)CC3)C2)nc2c1CC1(CC2)CC1.
What is the InChIKey of 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride?
The InChIKey is BLPQBETZNZFKPU-YFUYRHFLSA-N. The full InChI is InChI=1S/C25H31FN4O.ClH/c26-18-2-1-3-19(15-18)29-10-12-30(13-11-29)20-5-4-17(14-20)23-27-22-6-7-25(8-9-25)16-21(22)24(31)28-23;/h1-3,15,17,20H,4-14,16H2,(H,27,28,31);1H/t17-,20+;/m0./s1.
What are the key properties of 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride?
2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride has a molecular weight of 459.01 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[4-(3-fluorophenyl)piperazin-1-yl]cyclopentyl]spiro[3,5,7,8-tetrahydroquinazoline-6,1'-cyclopropane]-4-one;hydrochloride is sourced from PubChem (CID 136951821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).