N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide

C27H36FN3O4 — CID 54634432

IUPACN-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O
InChIInChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1
InChIKeyDGGJSEMSEUAJQA-HHJKRLRDSA-N
MW485.60 g/mol
LogP4.18
Rot. Bonds5

About N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide

N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide (PubChem CID 54634432) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide.

Molecular Properties

Compound NameN-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
PubChem CID54634432
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC NameN-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O
InChIInChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1
InChIKeyDGGJSEMSEUAJQA-HHJKRLRDSA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide with MolForge

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Related Compounds

N-[(4S,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54636293
N-[(4S,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54636105
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 134829396
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54636193
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54636190
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54635717
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54635715
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54636367
N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635488
N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635492
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54632736
N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide
CID 54635450

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?
The IUPAC name of N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide (CID 54634432) is N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide.
What is the SMILES notation for N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?
The canonical SMILES for N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide is CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1ccccc1F)C[C@@H](C)[C@H](OC)CN(C)C2=O.
What is the InChIKey of N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?
The InChIKey is DGGJSEMSEUAJQA-HHJKRLRDSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-6-26(32)29-21-11-12-22-24(13-21)35-17-19(3)31(15-20-9-7-8-10-23(20)28)14-18(2)25(34-5)16-30(4)27(22)33/h7-13,18-19,25H,6,14-17H2,1-5H3,(H,29,32)/t18-,19+,25-/m1/s1.
What are the key properties of N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?
N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide has a molecular weight of 485.60 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7R,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide is sourced from PubChem (CID 54634432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).