1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid

C27H29ClN4O4 — CID 175299135

IUPAC1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid
SMILESCN1C(=O)[C@@H](NCCc2c(C(=O)O)nn(Cc3ccccc3)c2Cl)COc2cc3c(cc21)CCCC3
InChIInChI=1S/C27H29ClN4O4/c1-31-22-13-18-9-5-6-10-19(18)14-23(22)36-16-21(26(31)33)29-12-11-20-24(27(34)35)30-32(25(20)28)15-17-7-3-2-4-8-17/h2-4,7-8,13-14,21,29H,5-6,9-12,15-16H2,1H3,(H,34,35)/t21-/m0/s1
InChIKeyHVOBHDVBOCODMZ-NRFANRHFSA-N
MW509.01 g/mol
LogP3.72
Rot. Bonds7

About 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid

1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 175299135) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid
PubChem CID175299135
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid
SMILESCN1C(=O)[C@@H](NCCc2c(C(=O)O)nn(Cc3ccccc3)c2Cl)COc2cc3c(cc21)CCCC3
InChIInChI=1S/C27H29ClN4O4/c1-31-22-13-18-9-5-6-10-19(18)14-23(22)36-16-21(26(31)33)29-12-11-20-24(27(34)35)30-32(25(20)28)15-17-7-3-2-4-8-17/h2-4,7-8,13-14,21,29H,5-6,9-12,15-16H2,1H3,(H,34,35)/t21-/m0/s1
InChIKeyHVOBHDVBOCODMZ-NRFANRHFSA-N
XLogP3.72
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid (CID 175299135) is 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid is CN1C(=O)[C@@H](NCCc2c(C(=O)O)nn(Cc3ccccc3)c2Cl)COc2cc3c(cc21)CCCC3.
What is the InChIKey of 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is HVOBHDVBOCODMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-31-22-13-18-9-5-6-10-19(18)14-23(22)36-16-21(26(31)33)29-12-11-20-24(27(34)35)30-32(25(20)28)15-17-7-3-2-4-8-17/h2-4,7-8,13-14,21,29H,5-6,9-12,15-16H2,1H3,(H,34,35)/t21-/m0/s1.
What are the key properties of 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid?
1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 509.01 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-4-[2-[[(3S)-5-methyl-4-oxo-2,3,7,8,9,10-hexahydrobenzo[h][1,5]benzoxazepin-3-yl]amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 175299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).