N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide

C27H27ClN4O6 — CID 54655147

IUPACN-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4ccc(Cl)cc4)O[C@@H]2CO3)no1
InChIInChI=1S/C27H27ClN4O6/c1-15-11-21(31-38-15)26(34)30-18-7-10-23-20(12-18)27(35)32(2)22-9-8-19(37-24(22)14-36-23)13-25(33)29-17-5-3-16(28)4-6-17/h3-7,10-12,19,22,24H,8-9,13-14H2,1-2H3,(H,29,33)(H,30,34)/t19-,22+,24-/m1/s1
InChIKeyGXLBUNUHIPDVCJ-WNOPAQSVSA-N
MW538.99 g/mol
LogP4.30
Rot. Bonds5

About N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 54655147) has the molecular formula C27H27ClN4O6 and a molecular weight of 538.99 g/mol. Its IUPAC name is N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID54655147
Molecular FormulaC27H27ClN4O6
Molecular Weight538.99 g/mol
Exact Mass538.16
IUPAC NameN-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4ccc(Cl)cc4)O[C@@H]2CO3)no1
InChIInChI=1S/C27H27ClN4O6/c1-15-11-21(31-38-15)26(34)30-18-7-10-23-20(12-18)27(35)32(2)22-9-8-19(37-24(22)14-36-23)13-25(33)29-17-5-3-16(28)4-6-17/h3-7,10-12,19,22,24H,8-9,13-14H2,1-2H3,(H,29,33)(H,30,34)/t19-,22+,24-/m1/s1
InChIKeyGXLBUNUHIPDVCJ-WNOPAQSVSA-N
XLogP4.30
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 54655147) is N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)[C@H]2CC[C@H](CC(=O)Nc4ccc(Cl)cc4)O[C@@H]2CO3)no1.
What is the InChIKey of N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is GXLBUNUHIPDVCJ-WNOPAQSVSA-N. The full InChI is InChI=1S/C27H27ClN4O6/c1-15-11-21(31-38-15)26(34)30-18-7-10-23-20(12-18)27(35)32(2)22-9-8-19(37-24(22)14-36-23)13-25(33)29-17-5-3-16(28)4-6-17/h3-7,10-12,19,22,24H,8-9,13-14H2,1-2H3,(H,29,33)(H,30,34)/t19-,22+,24-/m1/s1.
What are the key properties of N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 538.99 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,12aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54655147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).