8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C27H33ClN4O4 — CID 140531066

IUPAC8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(CNC2CCCCC2)c2ccccn2)O1
InChIInChI=1S/C27H33ClN4O4/c28-21-10-9-20-19(13-15-29-17-27(20)35-24(33)11-12-25(34)36-27)26(21)32-23(22-8-4-5-14-30-22)16-31-18-6-2-1-3-7-18/h4-5,8-10,14,18,23,29,31-32H,1-3,6-7,11-13,15-17H2
InChIKeyLNHOAQJTNGTKIS-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.99
Rot. Bonds6

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

8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140531066) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140531066
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Name8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(CNC2CCCCC2)c2ccccn2)O1
InChIInChI=1S/C27H33ClN4O4/c28-21-10-9-20-19(13-15-29-17-27(20)35-24(33)11-12-25(34)36-27)26(21)32-23(22-8-4-5-14-30-22)16-31-18-6-2-1-3-7-18/h4-5,8-10,14,18,23,29,31-32H,1-3,6-7,11-13,15-17H2
InChIKeyLNHOAQJTNGTKIS-UHFFFAOYSA-N
XLogP3.99
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140531066) is 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]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-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]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(CNC2CCCCC2)c2ccccn2)O1.
What is the InChIKey of 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is LNHOAQJTNGTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c28-21-10-9-20-19(13-15-29-17-27(20)35-24(33)11-12-25(34)36-27)26(21)32-23(22-8-4-5-14-30-22)16-31-18-6-2-1-3-7-18/h4-5,8-10,14,18,23,29,31-32H,1-3,6-7,11-13,15-17H2.
What are the key properties of 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 513.04 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[2-(cyclohexylamino)-1-pyridin-2-ylethyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140531066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).