(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid

C20H23N3O4 — CID 120514015

IUPAC(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1
InChIInChI=1S/C20H23N3O4/c24-18(22-9-4-5-14(12-22)20(26)27)13-7-8-15-16(11-13)21-17-6-2-1-3-10-23(17)19(15)25/h7-8,11,14H,1-6,9-10,12H2,(H,26,27)/t14-/m0/s1
InChIKeySJUGIDPDWVXIJG-AWEZNQCLSA-N
MW369.42 g/mol
LogP2.06
Rot. Bonds2

About (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 120514015) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID120514015
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1
InChIInChI=1S/C20H23N3O4/c24-18(22-9-4-5-14(12-22)20(26)27)13-7-8-15-16(11-13)21-17-6-2-1-3-10-23(17)19(15)25/h7-8,11,14H,1-6,9-10,12H2,(H,26,27)/t14-/m0/s1
InChIKeySJUGIDPDWVXIJG-AWEZNQCLSA-N
XLogP2.06
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
3-(morpholine-4-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 40508071
3-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 86935421
N-[1-(13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46443351
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 26661700
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 4858668
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 38910261
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one;hydrochloride
CID 120807790

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid (CID 120514015) is (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1.
What is the InChIKey of (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is SJUGIDPDWVXIJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-18(22-9-4-5-14(12-22)20(26)27)13-7-8-15-16(11-13)21-17-6-2-1-3-10-23(17)19(15)25/h7-8,11,14H,1-6,9-10,12H2,(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120514015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).