(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C20H25ClN2O2 — CID 92682505

IUPAC(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC[C@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H25ClN2O2/c1-12-11-23(17-7-16(21)2-3-18(17)25-12)19(24)22-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyLJLQTYVYECGJNT-PGBBXINNSA-N
MW360.89 g/mol
LogP4.61
Rot. Bonds1

About (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 92682505) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID92682505
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC[C@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Cl)ccc2O1
InChIInChI=1S/C20H25ClN2O2/c1-12-11-23(17-7-16(21)2-3-18(17)25-12)19(24)22-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,24)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyLJLQTYVYECGJNT-PGBBXINNSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-[1-(dimethylamino)-2-methylpropan-2-yl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 167958422
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420
methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
CID 92682509
6-chloro-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521456
(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92668144
(2R)-N-(1-adamantyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682539
ethyl 3-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
CID 22521462
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 71993834
(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95991012
[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 97009478
methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
CID 75511027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 92682505) is (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is C[C@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is LJLQTYVYECGJNT-PGBBXINNSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-12-11-23(17-7-16(21)2-3-18(17)25-12)19(24)22-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,22,24)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 360.89 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 92682505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).