N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H27N5O3 — CID 118124048

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)nc2)c2ccccc2O1
InChIInChI=1S/C24H27N5O3/c30-20-8-3-1-6-18(20)27-24(31)22-16-28(19-7-2-4-9-21(19)32-22)15-17-10-11-23(25-14-17)29-13-5-12-26-29/h2,4-5,7,9-14,18,20,22,30H,1,3,6,8,15-16H2,(H,27,31)/t18-,20-,22?/m0/s1
InChIKeyVZUWLKKPSZQUHU-LCODYBDSSA-N
MW433.51 g/mol
LogP2.45
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118124048) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118124048
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)nc2)c2ccccc2O1
InChIInChI=1S/C24H27N5O3/c30-20-8-3-1-6-18(20)27-24(31)22-16-28(19-7-2-4-9-21(19)32-22)15-17-10-11-23(25-14-17)29-13-5-12-26-29/h2,4-5,7,9-14,18,20,22,30H,1,3,6,8,15-16H2,(H,27,31)/t18-,20-,22?/m0/s1
InChIKeyVZUWLKKPSZQUHU-LCODYBDSSA-N
XLogP2.45
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118124048) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)nc2)c2ccccc2O1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is VZUWLKKPSZQUHU-LCODYBDSSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-20-8-3-1-6-18(20)27-24(31)22-16-28(19-7-2-4-9-21(19)32-22)15-17-10-11-23(25-14-17)29-13-5-12-26-29/h2,4-5,7,9-14,18,20,22,30H,1,3,6,8,15-16H2,(H,27,31)/t18-,20-,22?/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118124048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).