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

C22H27N3O3 — CID 118123942

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIInChI=1S/C22H27N3O3/c1-15-10-11-16(12-23-15)13-25-14-21(28-20-9-5-3-7-18(20)25)22(27)24-17-6-2-4-8-19(17)26/h3,5,7,9-12,17,19,21,26H,2,4,6,8,13-14H2,1H3,(H,24,27)/t17-,19-,21?/m0/s1
InChIKeyKQZHCJOZHHPHLU-PZFGBKGUSA-N
MW381.48 g/mol
LogP2.58
Rot. Bonds4

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

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 118123942) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID118123942
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1
InChIInChI=1S/C22H27N3O3/c1-15-10-11-16(12-23-15)13-25-14-21(28-20-9-5-3-7-18(20)25)22(27)24-17-6-2-4-8-19(17)26/h3,5,7,9-12,17,19,21,26H,2,4,6,8,13-14H2,1H3,(H,24,27)/t17-,19-,21?/m0/s1
InChIKeyKQZHCJOZHHPHLU-PZFGBKGUSA-N
XLogP2.58
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 118123942) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(CN2CC(C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is KQZHCJOZHHPHLU-PZFGBKGUSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-10-11-16(12-23-15)13-25-14-21(28-20-9-5-3-7-18(20)25)22(27)24-17-6-2-4-8-19(17)26/h3,5,7,9-12,17,19,21,26H,2,4,6,8,13-14H2,1H3,(H,24,27)/t17-,19-,21?/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(6-methyl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 118123942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).