7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one

C32H30Cl2N6O3 — CID 166692529

IUPAC7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(c4)CNCC(=O)N5)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C32H30Cl2N6O3/c1-43-32-18(13-35-16-21-9-11-27(41)38-21)8-10-26(39-32)25-7-3-6-24(30(25)34)23-5-2-4-22(29(23)33)19-12-20-14-36-17-28(42)40-31(20)37-15-19/h2-8,10,12,15,21,35-36H,9,11,13-14,16-17H2,1H3,(H,38,41)(H,37,40,42)
InChIKeyJXHMFHYCFLSTCN-UHFFFAOYSA-N
MW617.54 g/mol
LogP5.20
Rot. Bonds8

About 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one

7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 166692529) has the molecular formula C32H30Cl2N6O3 and a molecular weight of 617.54 g/mol. Its IUPAC name is 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
PubChem CID166692529
Molecular FormulaC32H30Cl2N6O3
Molecular Weight617.54 g/mol
Exact Mass616.18
IUPAC Name7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc5c(c4)CNCC(=O)N5)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C32H30Cl2N6O3/c1-43-32-18(13-35-16-21-9-11-27(41)38-21)8-10-26(39-32)25-7-3-6-24(30(25)34)23-5-2-4-22(29(23)33)19-12-20-14-36-17-28(42)40-31(20)37-15-19/h2-8,10,12,15,21,35-36H,9,11,13-14,16-17H2,1H3,(H,38,41)(H,37,40,42)
InChIKeyJXHMFHYCFLSTCN-UHFFFAOYSA-N
XLogP5.20
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one with MolForge

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Related Compounds

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3H-pyrido[2,3-d]pyrimidin-4-one
CID 166516571
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]thieno[3,2-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 156822449
(5R)-5-[[[6-[3-[2-bromo-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206612
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
6-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(6-oxopiperidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]piperidin-2-one
CID 146207052
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696422
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515820
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-[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-[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
5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166693112

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one (CID 166692529) is 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(c4)CNCC(=O)N5)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.
What is the InChIKey of 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The InChIKey is JXHMFHYCFLSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N6O3/c1-43-32-18(13-35-16-21-9-11-27(41)38-21)8-10-26(39-32)25-7-3-6-24(30(25)34)23-5-2-4-22(29(23)33)19-12-20-14-36-17-28(42)40-31(20)37-15-19/h2-8,10,12,15,21,35-36H,9,11,13-14,16-17H2,1H3,(H,38,41)(H,37,40,42).
What are the key properties of 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 617.54 g/mol, XLogP of 5.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 166692529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).