[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

C23H29N3O4 — CID 7270068

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H29N3O4/c1-15-7-4-5-8-18(15)25-21(27)14-30-23(29)16-10-11-17-19(13-16)24-20-9-3-2-6-12-26(20)22(17)28/h10-11,13,15,18H,2-9,12,14H2,1H3,(H,25,27)/t15-,18+/m1/s1
InChIKeyHBYDEHNUDSTMSM-QAPCUYQASA-N
MW411.50 g/mol
LogP2.97
Rot. Bonds4

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (PubChem CID 7270068) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
PubChem CID7270068
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C23H29N3O4/c1-15-7-4-5-8-18(15)25-21(27)14-30-23(29)16-10-11-17-19(13-16)24-20-9-3-2-6-12-26(20)22(17)28/h10-11,13,15,18H,2-9,12,14H2,1H3,(H,25,27)/t15-,18+/m1/s1
InChIKeyHBYDEHNUDSTMSM-QAPCUYQASA-N
XLogP2.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758
[2-(cyclopentylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644754
[2-(cyclopropylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644751
N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598648
[2-(cyclohexylmethylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2161566
[2-(tert-butylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645249
[2-(methylcarbamoylamino)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 9124251
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645227
[2-oxo-2-(pentan-3-ylamino)ethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645254
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2645247
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525951
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24819970

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate (CID 7270068) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
The InChIKey is HBYDEHNUDSTMSM-QAPCUYQASA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15-7-4-5-8-18(15)25-21(27)14-30-23(29)16-10-11-17-19(13-16)24-20-9-3-2-6-12-26(20)22(17)28/h10-11,13,15,18H,2-9,12,14H2,1H3,(H,25,27)/t15-,18+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate is sourced from PubChem (CID 7270068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).