cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid

C26H30FN5O3 — CID 137204062

IUPACcyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
SMILESC1CCCC1.Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)O)c(F)c1
InChIInChI=1S/C21H20FN5O3.C5H10/c1-12-3-6-18-17(7-12)25-19-15(10-24-26(19)2)11-27(18)20(28)13-4-5-14(16(22)8-13)9-23-21(29)30;1-2-4-5-3-1/h3-8,10,23,25H,9,11H2,1-2H3,(H,29,30);1-5H2
InChIKeyDFHHXNIKDWGKJJ-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.49
Rot. Bonds3

About cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid

cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid (PubChem CID 137204062) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid.

Molecular Properties

Compound Namecyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
PubChem CID137204062
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Namecyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid
SMILESC1CCCC1.Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)O)c(F)c1
InChIInChI=1S/C21H20FN5O3.C5H10/c1-12-3-6-18-17(7-12)25-19-15(10-24-26(19)2)11-27(18)20(28)13-4-5-14(16(22)8-13)9-23-21(29)30;1-2-4-5-3-1/h3-8,10,23,25H,9,11H2,1-2H3,(H,29,30);1-5H2
InChIKeyDFHHXNIKDWGKJJ-UHFFFAOYSA-N
XLogP5.49
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid?
The IUPAC name of cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid (CID 137204062) is cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid.
What is the SMILES notation for cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid?
The canonical SMILES for cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid is C1CCCC1.Cc1ccc2c(c1)Nc1c(cnn1C)CN2C(=O)c1ccc(CNC(=O)O)c(F)c1.
What is the InChIKey of cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid?
The InChIKey is DFHHXNIKDWGKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3.C5H10/c1-12-3-6-18-17(7-12)25-19-15(10-24-26(19)2)11-27(18)20(28)13-4-5-14(16(22)8-13)9-23-21(29)30;1-2-4-5-3-1/h3-8,10,23,25H,9,11H2,1-2H3,(H,29,30);1-5H2.
What are the key properties of cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid?
cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid has a molecular weight of 479.56 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;[4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-fluorophenyl]methylcarbamic acid is sourced from PubChem (CID 137204062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).