N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C19H24N2O4 — CID 164640987

IUPACN-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESO=C1CCCc2cc(C(=O)N[C@H]3CCOC34CCOCC4)ccc2N1
InChIInChI=1S/C19H24N2O4/c22-17-3-1-2-13-12-14(4-5-15(13)20-17)18(23)21-16-6-9-25-19(16)7-10-24-11-8-19/h4-5,12,16H,1-3,6-11H2,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyPJKRUPATZHKBNI-INIZCTEOSA-N
MW344.41 g/mol
LogP2.03
Rot. Bonds2

About N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 164640987) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID164640987
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC NameN-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESO=C1CCCc2cc(C(=O)N[C@H]3CCOC34CCOCC4)ccc2N1
InChIInChI=1S/C19H24N2O4/c22-17-3-1-2-13-12-14(4-5-15(13)20-17)18(23)21-16-6-9-25-19(16)7-10-24-11-8-19/h4-5,12,16H,1-3,6-11H2,(H,20,22)(H,21,23)/t16-/m0/s1
InChIKeyPJKRUPATZHKBNI-INIZCTEOSA-N
XLogP2.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797791
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797756
N-(3-hydroxypropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797707
N-(2-morpholin-4-ylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784537
N-(4-hydroxycyclohexyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103605870
2-oxo-N-(2,2,3,3-tetramethylcyclopropyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103726730
2-oxo-N-[(3S)-piperidin-3-yl]-3,4-dihydro-1H-quinoline-6-carboxamide
CID 103866615
2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 94016891
N-(3,5-dichloro-4-hydroxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797826
N-[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 94026325

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 164640987) is N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is O=C1CCCc2cc(C(=O)N[C@H]3CCOC34CCOCC4)ccc2N1.
What is the InChIKey of N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is PJKRUPATZHKBNI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O4/c22-17-3-1-2-13-12-14(4-5-15(13)20-17)18(23)21-16-6-9-25-19(16)7-10-24-11-8-19/h4-5,12,16H,1-3,6-11H2,(H,20,22)(H,21,23)/t16-/m0/s1.
What are the key properties of N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1,8-dioxaspiro[4.5]decan-4-yl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 164640987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).