(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide

C18H27N3O3 — CID 90063080

IUPAC(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
SMILESCC(C)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(C(N)=O)cccc2C1=O
InChIInChI=1S/C18H27N3O3/c1-11(2)21-9-12(3)15(10-20(4)5)24-16-13(17(19)22)7-6-8-14(16)18(21)23/h6-8,11-12,15H,9-10H2,1-5H3,(H2,19,22)/t12-,15+/m1/s1
InChIKeyJGGZZJUEYXABIK-DOMZBBRYSA-N
MW333.43 g/mol
LogP1.59
Rot. Bonds4

About (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide

(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide (PubChem CID 90063080) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
PubChem CID90063080
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
SMILESCC(C)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(C(N)=O)cccc2C1=O
InChIInChI=1S/C18H27N3O3/c1-11(2)21-9-12(3)15(10-20(4)5)24-16-13(17(19)22)7-6-8-14(16)18(21)23/h6-8,11-12,15H,9-10H2,1-5H3,(H2,19,22)/t12-,15+/m1/s1
InChIKeyJGGZZJUEYXABIK-DOMZBBRYSA-N
XLogP1.59
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethylmethanamine;3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 144580447
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide
CID 76518553
tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-4-ylcarbamoyl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 57345714
tert-butyl N-[[(2S,3S)-10-formyl-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 90063140
(2R,3S)-10-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71759116
tert-butyl N-methyl-N-[[(2S,3S)-3-methyl-6-oxo-5-propan-2-yl-10-(1-pyridin-4-yltriazol-4-yl)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate
CID 90063085
N-[[(2R,3S)-10-amino-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759370
N-[(2S,3S)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
CID 71758943
1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518549
N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
CID 76518551
(2R,3S)-2-[(dimethylamino)methyl]-8-(2-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622191
(2S,3S)-2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624607

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
The IUPAC name of (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide (CID 90063080) is (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide.
What is the SMILES notation for (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
The canonical SMILES for (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide is CC(C)N1C[C@@H](C)[C@H](CN(C)C)Oc2c(C(N)=O)cccc2C1=O.
What is the InChIKey of (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
The InChIKey is JGGZZJUEYXABIK-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-11(2)21-9-12(3)15(10-20(4)5)24-16-13(17(19)22)7-6-8-14(16)18(21)23/h6-8,11-12,15H,9-10H2,1-5H3,(H2,19,22)/t12-,15+/m1/s1.
What are the key properties of (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide?
(2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide is sourced from PubChem (CID 90063080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).