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

C9H10ClN5O2 — CID 118557497

IUPACN-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide
SMILESCN1C(=O)[C@@H](NC=O)CNc2ncnc(Cl)c21
InChIInChI=1S/C9H10ClN5O2/c1-15-6-7(10)12-3-13-8(6)11-2-5(9(15)17)14-4-16/h3-5H,2H2,1H3,(H,14,16)(H,11,12,13)/t5-/m0/s1
InChIKeyFHSNICHBKFBJEW-YFKPBYRVSA-N
MW255.66 g/mol
LogP-0.37
Rot. Bonds2

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

N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide (PubChem CID 118557497) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide.

Molecular Properties

Compound NameN-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide
PubChem CID118557497
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC NameN-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide
SMILESCN1C(=O)[C@@H](NC=O)CNc2ncnc(Cl)c21
InChIInChI=1S/C9H10ClN5O2/c1-15-6-7(10)12-3-13-8(6)11-2-5(9(15)17)14-4-16/h3-5H,2H2,1H3,(H,14,16)(H,11,12,13)/t5-/m0/s1
InChIKeyFHSNICHBKFBJEW-YFKPBYRVSA-N
XLogP-0.37
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide?
The IUPAC name of N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide (CID 118557497) is N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide.
What is the SMILES notation for N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide?
The canonical SMILES for N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide is CN1C(=O)[C@@H](NC=O)CNc2ncnc(Cl)c21.
What is the InChIKey of N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide?
The InChIKey is FHSNICHBKFBJEW-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c1-15-6-7(10)12-3-13-8(6)11-2-5(9(15)17)14-4-16/h3-5H,2H2,1H3,(H,14,16)(H,11,12,13)/t5-/m0/s1.
What are the key properties of N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide?
N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide has a molecular weight of 255.66 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-4-chloro-5-methyl-6-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-7-yl]formamide is sourced from PubChem (CID 118557497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).