[(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone

C15H23N5O — CID 96578504

IUPAC[(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone
SMILESNc1nc2c(c(C(=O)N3CCCC[C@H](N)C3)n1)CCCC2
InChIInChI=1S/C15H23N5O/c16-10-5-3-4-8-20(9-10)14(21)13-11-6-1-2-7-12(11)18-15(17)19-13/h10H,1-9,16H2,(H2,17,18,19)/t10-/m0/s1
InChIKeyFBARWTYOHKCJQV-JTQLQIEISA-N
MW289.38 g/mol
LogP0.89
Rot. Bonds1

About [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone

[(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone (PubChem CID 96578504) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone
PubChem CID96578504
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name[(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone
SMILESNc1nc2c(c(C(=O)N3CCCC[C@H](N)C3)n1)CCCC2
InChIInChI=1S/C15H23N5O/c16-10-5-3-4-8-20(9-10)14(21)13-11-6-1-2-7-12(11)18-15(17)19-13/h10H,1-9,16H2,(H2,17,18,19)/t10-/m0/s1
InChIKeyFBARWTYOHKCJQV-JTQLQIEISA-N
XLogP0.89
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166620694
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 77097569
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 131895658
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 91778758
9-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72855403
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone
CID 119378590
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 133117489
2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72897482
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119378589
(3S)-3-aminoazepane-1-carboxylic acid
CID 67077828
2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carboxylic acid
CID 83862914

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone?
The IUPAC name of [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone (CID 96578504) is [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone?
The canonical SMILES for [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone is Nc1nc2c(c(C(=O)N3CCCC[C@H](N)C3)n1)CCCC2.
What is the InChIKey of [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone?
The InChIKey is FBARWTYOHKCJQV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23N5O/c16-10-5-3-4-8-20(9-10)14(21)13-11-6-1-2-7-12(11)18-15(17)19-13/h10H,1-9,16H2,(H2,17,18,19)/t10-/m0/s1.
What are the key properties of [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone?
[(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminoazepan-1-yl]-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)methanone is sourced from PubChem (CID 96578504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).