5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide

C19H18ClN7O2 — CID 118557144

IUPAC5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)CNc2ncnc(Cl)c21
InChIInChI=1S/C19H18ClN7O2/c1-27-15-16(20)22-10-23-17(15)21-9-14(19(27)29)24-18(28)13-8-12(25-26-13)7-11-5-3-2-4-6-11/h2-6,8,10,14H,7,9H2,1H3,(H,24,28)(H,25,26)(H,21,22,23)/t14-/m0/s1
InChIKeyUVBJHDCJQMMMOB-AWEZNQCLSA-N
MW411.85 g/mol
LogP1.63
Rot. Bonds4

About 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide

5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide (PubChem CID 118557144) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide
PubChem CID118557144
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)CNc2ncnc(Cl)c21
InChIInChI=1S/C19H18ClN7O2/c1-27-15-16(20)22-10-23-17(15)21-9-14(19(27)29)24-18(28)13-8-12(25-26-13)7-11-5-3-2-4-6-11/h2-6,8,10,14H,7,9H2,1H3,(H,24,28)(H,25,26)(H,21,22,23)/t14-/m0/s1
InChIKeyUVBJHDCJQMMMOB-AWEZNQCLSA-N
XLogP1.63
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide (CID 118557144) is 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)[nH]n2)CNc2ncnc(Cl)c21.
What is the InChIKey of 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is UVBJHDCJQMMMOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-27-15-16(20)22-10-23-17(15)21-9-14(19(27)29)24-18(28)13-8-12(25-26-13)7-11-5-3-2-4-6-11/h2-6,8,10,14H,7,9H2,1H3,(H,24,28)(H,25,26)(H,21,22,23)/t14-/m0/s1.
What are the key properties of 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide?
5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).