(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

C32H27F2N3O5 — CID 66594359

IUPAC(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@@H](Cc3ccccc3)CO[C@@H]1C2
InChIInChI=1S/C32H27F2N3O5/c33-23-12-11-22(26(34)14-23)15-35-31(39)25-16-36-17-27-37(24(19-41-27)13-20-7-3-1-4-8-20)32(40)28(36)30(29(25)38)42-18-21-9-5-2-6-10-21/h1-12,14,16,24,27H,13,15,17-19H2,(H,35,39)/t24-,27+/m0/s1
InChIKeyPODRJBBBEPVWOB-RPLLCQBOSA-N
MW571.58 g/mol
LogP4.06
Rot. Bonds8

About (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide

(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (PubChem CID 66594359) has the molecular formula C32H27F2N3O5 and a molecular weight of 571.58 g/mol. Its IUPAC name is (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
PubChem CID66594359
Molecular FormulaC32H27F2N3O5
Molecular Weight571.58 g/mol
Exact Mass571.19
IUPAC Name(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@@H](Cc3ccccc3)CO[C@@H]1C2
InChIInChI=1S/C32H27F2N3O5/c33-23-12-11-22(26(34)14-23)15-35-31(39)25-16-36-17-27-37(24(19-41-27)13-20-7-3-1-4-8-20)32(40)28(36)30(29(25)38)42-18-21-9-5-2-6-10-21/h1-12,14,16,24,27H,13,15,17-19H2,(H,35,39)/t24-,27+/m0/s1
InChIKeyPODRJBBBEPVWOB-RPLLCQBOSA-N
XLogP4.06
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide with MolForge

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Related Compounds

(3R,6S)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-(phenylmethoxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67493971
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713656
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-10-(hydroxymethoxy)-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 70928884
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836
(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
2-[[(3R,6S)-12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetic acid
CID 44626082
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The IUPAC name of (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide (CID 66594359) is (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide.
What is the SMILES notation for (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The canonical SMILES for (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1[C@@H](Cc3ccccc3)CO[C@@H]1C2.
What is the InChIKey of (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
The InChIKey is PODRJBBBEPVWOB-RPLLCQBOSA-N. The full InChI is InChI=1S/C32H27F2N3O5/c33-23-12-11-22(26(34)14-23)15-35-31(39)25-16-36-17-27-37(24(19-41-27)13-20-7-3-1-4-8-20)32(40)28(36)30(29(25)38)42-18-21-9-5-2-6-10-21/h1-12,14,16,24,27H,13,15,17-19H2,(H,35,39)/t24-,27+/m0/s1.
What are the key properties of (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide?
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide has a molecular weight of 571.58 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 66594359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).