1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C26H25ClFN5O2 — CID 46245092

IUPAC1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCc1ccn(-c2cc3c(cc2Cl)NCC(C(=O)N2CCC(C#N)(Cc4ccc(F)cc4)CC2)O3)n1
InChIInChI=1S/C26H25ClFN5O2/c1-17-6-9-33(31-17)22-13-23-21(12-20(22)27)30-15-24(35-23)25(34)32-10-7-26(16-29,8-11-32)14-18-2-4-19(28)5-3-18/h2-6,9,12-13,24,30H,7-8,10-11,14-15H2,1H3
InChIKeyUSLANNUSARICPJ-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.52
Rot. Bonds4

About 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46245092) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID46245092
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCc1ccn(-c2cc3c(cc2Cl)NCC(C(=O)N2CCC(C#N)(Cc4ccc(F)cc4)CC2)O3)n1
InChIInChI=1S/C26H25ClFN5O2/c1-17-6-9-33(31-17)22-13-23-21(12-20(22)27)30-15-24(35-23)25(34)32-10-7-26(16-29,8-11-32)14-18-2-4-19(28)5-3-18/h2-6,9,12-13,24,30H,7-8,10-11,14-15H2,1H3
InChIKeyUSLANNUSARICPJ-UHFFFAOYSA-N
XLogP4.52
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46245092) is 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is Cc1ccn(-c2cc3c(cc2Cl)NCC(C(=O)N2CCC(C#N)(Cc4ccc(F)cc4)CC2)O3)n1.
What is the InChIKey of 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is USLANNUSARICPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-17-6-9-33(31-17)22-13-23-21(12-20(22)27)30-15-24(35-23)25(34)32-10-7-26(16-29,8-11-32)14-18-2-4-19(28)5-3-18/h2-6,9,12-13,24,30H,7-8,10-11,14-15H2,1H3.
What are the key properties of 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 493.97 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46245092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).