(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C32H36ClN5O3 — CID 169261719

IUPAC(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3c2CCC3)[C@@H](C)c2ncccc2O1
InChIInChI=1S/C32H36ClN5O3/c1-5-23-17-38(19(3)31-28(41-23)10-7-11-34-31)16-22-13-21(12-20-8-6-9-24(20)22)26(15-29(39)40)25-14-27(33)32-30(18(25)2)35-36-37(32)4/h7,10-14,19,23,26H,5-6,8-9,15-17H2,1-4H3,(H,39,40)/t19-,23+,26+/m0/s1
InChIKeyOPHVXBBDLAKACI-RQADYFSKSA-N
MW574.13 g/mol
LogP6.15
Rot. Bonds7

About (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 169261719) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID169261719
Molecular FormulaC32H36ClN5O3
Molecular Weight574.13 g/mol
Exact Mass573.25
IUPAC Name(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3c2CCC3)[C@@H](C)c2ncccc2O1
InChIInChI=1S/C32H36ClN5O3/c1-5-23-17-38(19(3)31-28(41-23)10-7-11-34-31)16-22-13-21(12-20-8-6-9-24(20)22)26(15-29(39)40)25-14-27(33)32-30(18(25)2)35-36-37(32)4/h7,10-14,19,23,26H,5-6,8-9,15-17H2,1-4H3,(H,39,40)/t19-,23+,26+/m0/s1
InChIKeyOPHVXBBDLAKACI-RQADYFSKSA-N
XLogP6.15
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 169261719) is (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3c2CCC3)[C@@H](C)c2ncccc2O1.
What is the InChIKey of (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is OPHVXBBDLAKACI-RQADYFSKSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-5-23-17-38(19(3)31-28(41-23)10-7-11-34-31)16-22-13-21(12-20-8-6-9-24(20)22)26(15-29(39)40)25-14-27(33)32-30(18(25)2)35-36-37(32)4/h7,10-14,19,23,26H,5-6,8-9,15-17H2,1-4H3,(H,39,40)/t19-,23+,26+/m0/s1.
What are the key properties of (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
(3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 574.13 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(7-chloro-1,4-dimethylbenzotriazol-5-yl)-3-[7-[[(2R,5S)-2-ethyl-5-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 169261719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).