8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C29H30ClN5O4 — CID 140531062

IUPAC8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3ccnc(NCC4CC4)n3)cc2)O1
InChIInChI=1S/C29H30ClN5O4/c30-23-8-7-22-21(11-13-31-17-29(22)38-25(36)9-10-26(37)39-29)27(23)33-15-19-3-5-20(6-4-19)24-12-14-32-28(35-24)34-16-18-1-2-18/h3-8,12,14,18,31,33H,1-2,9-11,13,15-17H2,(H,32,34,35)
InChIKeyVWPCDWDKWNXKJL-UHFFFAOYSA-N
MW548.04 g/mol
LogP4.41
Rot. Bonds7

About 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140531062) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140531062
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Name8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3ccnc(NCC4CC4)n3)cc2)O1
InChIInChI=1S/C29H30ClN5O4/c30-23-8-7-22-21(11-13-31-17-29(22)38-25(36)9-10-26(37)39-29)27(23)33-15-19-3-5-20(6-4-19)24-12-14-32-28(35-24)34-16-18-1-2-18/h3-8,12,14,18,31,33H,1-2,9-11,13,15-17H2,(H,32,34,35)
InChIKeyVWPCDWDKWNXKJL-UHFFFAOYSA-N
XLogP4.41
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]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-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140531062) is 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]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-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3ccnc(NCC4CC4)n3)cc2)O1.
What is the InChIKey of 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is VWPCDWDKWNXKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c30-23-8-7-22-21(11-13-31-17-29(22)38-25(36)9-10-26(37)39-29)27(23)33-15-19-3-5-20(6-4-19)24-12-14-32-28(35-24)34-16-18-1-2-18/h3-8,12,14,18,31,33H,1-2,9-11,13,15-17H2,(H,32,34,35).
What are the key properties of 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 548.04 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140531062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).