N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one

C40H31F2N5O4 — CID 162160364

IUPACN-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one
SMILESO=C(NC1CCC(F)(F)CC1)c1ncccc1NC(=O)c1cccc2ccccc12.O=c1oc(-c2cccc3ccccc23)nc2cccnc12
InChIInChI=1S/C23H21F2N3O2.C17H10N2O2/c24-23(25)12-10-16(11-13-23)27-22(30)20-19(9-4-14-26-20)28-21(29)18-8-3-6-15-5-1-2-7-17(15)18;20-17-15-14(9-4-10-18-15)19-16(21-17)13-8-3-6-11-5-1-2-7-12(11)13/h1-9,14,16H,10-13H2,(H,27,30)(H,28,29);1-10H
InChIKeyZMJVUAMCONCLBZ-UHFFFAOYSA-N
MW683.72 g/mol
LogP8.20
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one

N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one (PubChem CID 162160364) has the molecular formula C40H31F2N5O4 and a molecular weight of 683.72 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one
PubChem CID162160364
Molecular FormulaC40H31F2N5O4
Molecular Weight683.72 g/mol
Exact Mass683.23
IUPAC NameN-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one
SMILESO=C(NC1CCC(F)(F)CC1)c1ncccc1NC(=O)c1cccc2ccccc12.O=c1oc(-c2cccc3ccccc23)nc2cccnc12
InChIInChI=1S/C23H21F2N3O2.C17H10N2O2/c24-23(25)12-10-16(11-13-23)27-22(30)20-19(9-4-14-26-20)28-21(29)18-8-3-6-15-5-1-2-7-17(15)18;20-17-15-14(9-4-10-18-15)19-16(21-17)13-8-3-6-11-5-1-2-7-12(11)13/h1-9,14,16H,10-13H2,(H,27,30)(H,28,29);1-10H
InChIKeyZMJVUAMCONCLBZ-UHFFFAOYSA-N
XLogP8.20
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one?
The IUPAC name of N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one (CID 162160364) is N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one is O=C(NC1CCC(F)(F)CC1)c1ncccc1NC(=O)c1cccc2ccccc12.O=c1oc(-c2cccc3ccccc23)nc2cccnc12.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one?
The InChIKey is ZMJVUAMCONCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2.C17H10N2O2/c24-23(25)12-10-16(11-13-23)27-22(30)20-19(9-4-14-26-20)28-21(29)18-8-3-6-15-5-1-2-7-17(15)18;20-17-15-14(9-4-10-18-15)19-16(21-17)13-8-3-6-11-5-1-2-7-12(11)13/h1-9,14,16H,10-13H2,(H,27,30)(H,28,29);1-10H.
What are the key properties of N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one?
N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one has a molecular weight of 683.72 g/mol, XLogP of 8.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-3-(naphthalene-1-carbonylamino)pyridine-2-carboxamide;2-naphthalen-1-ylpyrido[3,2-d][1,3]oxazin-4-one is sourced from PubChem (CID 162160364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).