8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C28H32ClN3O4 — CID 140570431

IUPAC8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(/C=C/C2CCCCC2)c2cccnc2)O1
InChIInChI=1S/C28H32ClN3O4/c29-23-10-9-22-21(14-16-31-18-28(22)35-25(33)12-13-26(34)36-28)27(23)32-24(20-7-4-15-30-17-20)11-8-19-5-2-1-3-6-19/h4,7-11,15,17,19,24,31-32H,1-3,5-6,12-14,16,18H2/b11-8+
InChIKeyVYFVGDCCCDQFET-DHZHZOJOSA-N
MW510.03 g/mol
LogP5.20
Rot. Bonds5

About 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140570431) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140570431
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(/C=C/C2CCCCC2)c2cccnc2)O1
InChIInChI=1S/C28H32ClN3O4/c29-23-10-9-22-21(14-16-31-18-28(22)35-25(33)12-13-26(34)36-28)27(23)32-24(20-7-4-15-30-17-20)11-8-19-5-2-1-3-6-19/h4,7-11,15,17,19,24,31-32H,1-3,5-6,12-14,16,18H2/b11-8+
InChIKeyVYFVGDCCCDQFET-DHZHZOJOSA-N
XLogP5.20
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 140534844
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-cyclohexylbenzamide
CID 140534851
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide
CID 140534825
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 140534838
N-(1-pyridin-3-ylethyl)cyclododecanamine
CID 43079395
N-[(1S)-1-pyridin-3-ylethyl]cycloheptanamine
CID 28646604
(2R)-2-(cyclopentylamino)-2-pyridin-3-ylacetic acid
CID 93412375
(S)-cyclohexyl(pyridin-3-yl)methanamine
CID 51888927
2-cyclohexyl-1-pyridin-3-ylethanol
CID 22768104
1-cyclohexyl-N-methyl-1-pyridin-3-ylmethanamine
CID 60817955
(2R)-2-(cyclopropylamino)-2-pyridin-3-ylacetic acid
CID 93280695
2-[[(1S)-1-pyridin-3-ylethyl]amino]cyclohexan-1-ol
CID 81404938

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140570431) is 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(/C=C/C2CCCCC2)c2cccnc2)O1.
What is the InChIKey of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is VYFVGDCCCDQFET-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c29-23-10-9-22-21(14-16-31-18-28(22)35-25(33)12-13-26(34)36-28)27(23)32-24(20-7-4-15-30-17-20)11-8-19-5-2-1-3-6-19/h4,7-11,15,17,19,24,31-32H,1-3,5-6,12-14,16,18H2/b11-8+.
What are the key properties of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 510.03 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-3-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140570431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).