N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C44H52F2N6O6 — CID 144852515

IUPACN-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)NC3CCCCC3)Oc3ccccc32)cn1.O=C(NC1CCCCC1)C1CN(Cc2ccc(=O)n(C(F)F)c2)c2ccccc2O1
InChIInChI=1S/C22H25F2N3O3.C22H27N3O3/c23-22(24)27-13-15(10-11-20(27)28)12-26-14-19(30-18-9-5-4-8-17(18)26)21(29)25-16-6-2-1-3-7-16;1-27-21-12-11-16(13-23-21)14-25-15-20(28-19-10-6-5-9-18(19)25)22(26)24-17-7-3-2-4-8-17/h4-5,8-11,13,16,19,22H,1-3,6-7,12,14H2,(H,25,29);5-6,9-13,17,20H,2-4,7-8,14-15H2,1H3,(H,24,26)
InChIKeyRHBTVEZTUXJGKB-UHFFFAOYSA-N
MW798.93 g/mol
LogP6.77
Rot. Bonds10

About N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 144852515) has the molecular formula C44H52F2N6O6 and a molecular weight of 798.93 g/mol. Its IUPAC name is N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID144852515
Molecular FormulaC44H52F2N6O6
Molecular Weight798.93 g/mol
Exact Mass798.39
IUPAC NameN-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CN2CC(C(=O)NC3CCCCC3)Oc3ccccc32)cn1.O=C(NC1CCCCC1)C1CN(Cc2ccc(=O)n(C(F)F)c2)c2ccccc2O1
InChIInChI=1S/C22H25F2N3O3.C22H27N3O3/c23-22(24)27-13-15(10-11-20(27)28)12-26-14-19(30-18-9-5-4-8-17(18)26)21(29)25-16-6-2-1-3-7-16;1-27-21-12-11-16(13-23-21)14-25-15-20(28-19-10-6-5-9-18(19)25)22(26)24-17-7-3-2-4-8-17/h4-5,8-11,13,16,19,22H,1-3,6-7,12,14H2,(H,25,29);5-6,9-13,17,20H,2-4,7-8,14-15H2,1H3,(H,24,26)
InChIKeyRHBTVEZTUXJGKB-UHFFFAOYSA-N
XLogP6.77
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.93
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 144852515) is N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CN2CC(C(=O)NC3CCCCC3)Oc3ccccc32)cn1.O=C(NC1CCCCC1)C1CN(Cc2ccc(=O)n(C(F)F)c2)c2ccccc2O1.
What is the InChIKey of N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is RHBTVEZTUXJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3.C22H27N3O3/c23-22(24)27-13-15(10-11-20(27)28)12-26-14-19(30-18-9-5-4-8-17(18)26)21(29)25-16-6-2-1-3-7-16;1-27-21-12-11-16(13-23-21)14-25-15-20(28-19-10-6-5-9-18(19)25)22(26)24-17-7-3-2-4-8-17/h4-5,8-11,13,16,19,22H,1-3,6-7,12,14H2,(H,25,29);5-6,9-13,17,20H,2-4,7-8,14-15H2,1H3,(H,24,26).
What are the key properties of N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 798.93 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide;N-cyclohexyl-4-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 144852515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).