8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C34H30Cl2N6O3 — CID 165050093

IUPAC8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1CC[C@@H](CNCc2cnc3cc(-c4cccc(-c5cccc(-c6ccc7c(n6)OCCNC7)c5Cl)c4Cl)ccn3c2=O)N1
InChIInChI=1S/C34H30Cl2N6O3/c35-31-24(20-11-13-42-29(15-20)39-18-22(34(42)44)17-38-19-23-8-10-30(43)40-23)3-1-4-25(31)26-5-2-6-27(32(26)36)28-9-7-21-16-37-12-14-45-33(21)41-28/h1-7,9,11,13,15,18,23,37-38H,8,10,12,14,16-17,19H2,(H,40,43)/t23-/m0/s1
InChIKeyPNJICURJCXHERO-QHCPKHFHSA-N
MW641.56 g/mol
LogP5.25
Rot. Bonds7

About 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 165050093) has the molecular formula C34H30Cl2N6O3 and a molecular weight of 641.56 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID165050093
Molecular FormulaC34H30Cl2N6O3
Molecular Weight641.56 g/mol
Exact Mass640.18
IUPAC Name8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1CC[C@@H](CNCc2cnc3cc(-c4cccc(-c5cccc(-c6ccc7c(n6)OCCNC7)c5Cl)c4Cl)ccn3c2=O)N1
InChIInChI=1S/C34H30Cl2N6O3/c35-31-24(20-11-13-42-29(15-20)39-18-22(34(42)44)17-38-19-23-8-10-30(43)40-23)3-1-4-25(31)26-5-2-6-27(32(26)36)28-9-7-21-16-37-12-14-45-33(21)41-28/h1-7,9,11,13,15,18,23,37-38H,8,10,12,14,16-17,19H2,(H,40,43)/t23-/m0/s1
InChIKeyPNJICURJCXHERO-QHCPKHFHSA-N
XLogP5.25
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.56
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

8-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822525
8-[2-chloro-3-[2-chloro-3-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]quinolin-2-yl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516737
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[2-[(2R)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515618
8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693537
8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692619
8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515716
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692483
8-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515864
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822322
8-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692632
8-[2-chloro-3-[3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516238
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[2-(1,2,4-triazol-4-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516339

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 165050093) is 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=C1CC[C@@H](CNCc2cnc3cc(-c4cccc(-c5cccc(-c6ccc7c(n6)OCCNC7)c5Cl)c4Cl)ccn3c2=O)N1.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PNJICURJCXHERO-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H30Cl2N6O3/c35-31-24(20-11-13-42-29(15-20)39-18-22(34(42)44)17-38-19-23-8-10-30(43)40-23)3-1-4-25(31)26-5-2-6-27(32(26)36)28-9-7-21-16-37-12-14-45-33(21)41-28/h1-7,9,11,13,15,18,23,37-38H,8,10,12,14,16-17,19H2,(H,40,43)/t23-/m0/s1.
What are the key properties of 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 641.56 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-3-[2-chloro-3-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 165050093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).