1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one

C26H26BrClN4O2 — CID 122625256

IUPAC1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one
SMILESCC(C)N1CCc2c(Br)c3cc(-n4ccc(OCc5ccc(Cl)cn5)cc4=O)ccc3n2CC1
InChIInChI=1S/C26H26BrClN4O2/c1-17(2)30-9-8-24-26(27)22-13-20(5-6-23(22)32(24)12-11-30)31-10-7-21(14-25(31)33)34-16-19-4-3-18(28)15-29-19/h3-7,10,13-15,17H,8-9,11-12,16H2,1-2H3
InChIKeyJSWUKSGTFMEDPV-UHFFFAOYSA-N
MW541.88 g/mol
LogP5.45
Rot. Bonds5

About 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one

1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one (PubChem CID 122625256) has the molecular formula C26H26BrClN4O2 and a molecular weight of 541.88 g/mol. Its IUPAC name is 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID122625256
Molecular FormulaC26H26BrClN4O2
Molecular Weight541.88 g/mol
Exact Mass540.09
IUPAC Name1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one
SMILESCC(C)N1CCc2c(Br)c3cc(-n4ccc(OCc5ccc(Cl)cn5)cc4=O)ccc3n2CC1
InChIInChI=1S/C26H26BrClN4O2/c1-17(2)30-9-8-24-26(27)22-13-20(5-6-23(22)32(24)12-11-30)31-10-7-21(14-25(31)33)34-16-19-4-3-18(28)15-29-19/h3-7,10,13-15,17H,8-9,11-12,16H2,1-2H3
InChIKeyJSWUKSGTFMEDPV-UHFFFAOYSA-N
XLogP5.45
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.88
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(5-chloro-2-pyridinyl)methoxy]-1-(3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)pyridin-2-one
CID 122625253
4-[(5-ethyl-2-pyridinyl)methoxy]-1-(6-methyl-3-propan-2-yl-1,2,4,5-tetrahydroazepino[4,5-b]indol-8-yl)pyridin-2-one
CID 70805295
4-[(5-chloro-2-pyridinyl)methoxy]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one;dihydrochloride
CID 68657399
4-[(5-chloro-2-pyridinyl)methoxy]-1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)pyridin-2-one;methane
CID 159970322
4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-[(2S)-2-(diethylamino)propoxy]phenyl]pyridin-2-one
CID 11510514
4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-(2-cyclopropyl-2-hydroxyethoxy)phenyl]pyridin-2-one
CID 53476498
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2-propan-2-yl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)pyridin-2-one
CID 90201232
4-[(5-chloro-2-pyridinyl)methoxy]-1-[2-(3-hydroxypropyl)-1-methylindol-6-yl]pyridin-2-one
CID 69080821
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2-propan-2-yl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)pyridin-2-one;hydrochloride
CID 90201231
4-[(5-chloro-2-pyridinyl)methoxy]-1-[4-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]phenyl]pyridin-2-one
CID 66872771
1-(2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one;methane
CID 161383241
N-[1-[5-[4-[(5-chloro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylacetamide
CID 42642006

Frequently Asked Questions

What is the IUPAC name of 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one (CID 122625256) is 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one is CC(C)N1CCc2c(Br)c3cc(-n4ccc(OCc5ccc(Cl)cn5)cc4=O)ccc3n2CC1.
What is the InChIKey of 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is JSWUKSGTFMEDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O2/c1-17(2)30-9-8-24-26(27)22-13-20(5-6-23(22)32(24)12-11-30)31-10-7-21(14-25(31)33)34-16-19-4-3-18(28)15-29-19/h3-7,10,13-15,17H,8-9,11-12,16H2,1-2H3.
What are the key properties of 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one?
1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 541.88 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-bromo-3-propan-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-9-yl)-4-[(5-chloro-2-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 122625256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).