N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide

C31H31BrN6O4 — CID 123928655

IUPACN-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1CCOCCOc2cc(Br)ccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C31H31BrN6O4/c1-20(34-2)30(39)36-25-12-13-41-14-15-42-29-16-23(32)10-11-28(29)37(31(25)40)19-22-7-5-9-27-24(22)18-35-38(27)26-8-4-3-6-21(26)17-33/h3-11,16,18,20,25,34H,12-15,19H2,1-2H3,(H,36,39)
InChIKeySPFPHVOOMQZMLD-UHFFFAOYSA-N
MW631.53 g/mol
LogP4.08
Rot. Bonds6

About N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide

N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide (PubChem CID 123928655) has the molecular formula C31H31BrN6O4 and a molecular weight of 631.53 g/mol. Its IUPAC name is N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide
PubChem CID123928655
Molecular FormulaC31H31BrN6O4
Molecular Weight631.53 g/mol
Exact Mass630.16
IUPAC NameN-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1CCOCCOc2cc(Br)ccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O
InChIInChI=1S/C31H31BrN6O4/c1-20(34-2)30(39)36-25-12-13-41-14-15-42-29-16-23(32)10-11-28(29)37(31(25)40)19-22-7-5-9-27-24(22)18-35-38(27)26-8-4-3-6-21(26)17-33/h3-11,16,18,20,25,34H,12-15,19H2,1-2H3,(H,36,39)
InChIKeySPFPHVOOMQZMLD-UHFFFAOYSA-N
XLogP4.08
TPSA121.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

3-cyano-N-ethyl-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzamide
CID 90060740
(2S)-N-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 122531569
(2S)-N-[(3S)-1-[(7-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948552
(2S)-N-[(3S)-5-acetyl-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118076889
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 73356962
(2S)-N-[(3S)-1-[(4-cyanonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72948728
N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide
CID 123625313
(2S)-N-[1-[(3-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238938
N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 122531442
N-[7-cyano-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 122531441
tert-butyl N-[(2S)-1-[[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131736365
(2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 72714293

Frequently Asked Questions

What is the IUPAC name of N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide (CID 123928655) is N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CCOCCOc2cc(Br)ccc2N(Cc2cccc3c2cnn3-c2ccccc2C#N)C1=O.
What is the InChIKey of N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide?
The InChIKey is SPFPHVOOMQZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN6O4/c1-20(34-2)30(39)36-25-12-13-41-14-15-42-29-16-23(32)10-11-28(29)37(31(25)40)19-22-7-5-9-27-24(22)18-35-38(27)26-8-4-3-6-21(26)17-33/h3-11,16,18,20,25,34H,12-15,19H2,1-2H3,(H,36,39).
What are the key properties of N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide?
N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide has a molecular weight of 631.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-bromo-10-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-9-oxo-2,5-dioxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 123928655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).