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

C28H26ClFN4O3 — CID 46245174

IUPAC1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(-c2cc3c(cc2Cl)NCC(C(=O)N2CCC(C#N)(Cc4ccc(F)cc4)CC2)O3)cn1
InChIInChI=1S/C28H26ClFN4O3/c1-36-26-7-4-19(15-33-26)21-12-24-23(13-22(21)29)32-16-25(37-24)27(35)34-10-8-28(17-31,9-11-34)14-18-2-5-20(30)6-3-18/h2-7,12-13,15,25,32H,8-11,14,16H2,1H3
InChIKeyRCJFNDYNUNVNDZ-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.10
Rot. Bonds5

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

1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46245174) has the molecular formula C28H26ClFN4O3 and a molecular weight of 520.99 g/mol. Its IUPAC name is 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID46245174
Molecular FormulaC28H26ClFN4O3
Molecular Weight520.99 g/mol
Exact Mass520.17
IUPAC Name1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1ccc(-c2cc3c(cc2Cl)NCC(C(=O)N2CCC(C#N)(Cc4ccc(F)cc4)CC2)O3)cn1
InChIInChI=1S/C28H26ClFN4O3/c1-36-26-7-4-19(15-33-26)21-12-24-23(13-22(21)29)32-16-25(37-24)27(35)34-10-8-28(17-31,9-11-34)14-18-2-5-20(30)6-3-18/h2-7,12-13,15,25,32H,8-11,14,16H2,1H3
InChIKeyRCJFNDYNUNVNDZ-UHFFFAOYSA-N
XLogP5.10
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46245174) is 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-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-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1ccc(-c2cc3c(cc2Cl)NCC(C(=O)N2CCC(C#N)(Cc4ccc(F)cc4)CC2)O3)cn1.
What is the InChIKey of 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is RCJFNDYNUNVNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O3/c1-36-26-7-4-19(15-33-26)21-12-24-23(13-22(21)29)32-16-25(37-24)27(35)34-10-8-28(17-31,9-11-34)14-18-2-5-20(30)6-3-18/h2-7,12-13,15,25,32H,8-11,14,16H2,1H3.
What are the key properties of 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 520.99 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-7-(6-methoxy-3-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46245174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).