N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide

C27H31FN4O2 — CID 55802198

IUPACN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
SMILESCN(c1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1F)C1CCCCC1
InChIInChI=1S/C27H31FN4O2/c1-31(19-7-3-2-4-8-19)24-14-11-18(17-22(24)28)29-26(33)16-15-25-30-23-10-6-5-9-21(23)27(34)32(25)20-12-13-20/h5-6,9-11,14,17,19-20H,2-4,7-8,12-13,15-16H2,1H3,(H,29,33)
InChIKeyBXDZWTNRVLFTDN-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.21
Rot. Bonds7

About N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide

N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide (PubChem CID 55802198) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
PubChem CID55802198
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide
SMILESCN(c1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1F)C1CCCCC1
InChIInChI=1S/C27H31FN4O2/c1-31(19-7-3-2-4-8-19)24-14-11-18(17-22(24)28)29-26(33)16-15-25-30-23-10-6-5-9-21(23)27(34)32(25)20-12-13-20/h5-6,9-11,14,17,19-20H,2-4,7-8,12-13,15-16H2,1H3,(H,29,33)
InChIKeyBXDZWTNRVLFTDN-UHFFFAOYSA-N
XLogP5.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
The IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide (CID 55802198) is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide.
What is the SMILES notation for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
The canonical SMILES for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide is CN(c1ccc(NC(=O)CCc2nc3ccccc3c(=O)n2C2CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
The InChIKey is BXDZWTNRVLFTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-31(19-7-3-2-4-8-19)24-14-11-18(17-22(24)28)29-26(33)16-15-25-30-23-10-6-5-9-21(23)27(34)32(25)20-12-13-20/h5-6,9-11,14,17,19-20H,2-4,7-8,12-13,15-16H2,1H3,(H,29,33).
What are the key properties of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide?
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide has a molecular weight of 462.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanamide is sourced from PubChem (CID 55802198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).