4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide

C30H31ClN2O7 — CID 164984803

IUPAC4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)C(C[C@@H]2COCCO2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC(CO)OC3)cc1
InChIInChI=1S/C30H31ClN2O7/c31-22-6-5-20-10-23(15-34)40-16-21-14-33(29(36)13-26(21)25(20)11-22)27(12-24-17-38-7-8-39-24)28(35)9-18-1-3-19(4-2-18)30(32)37/h1-6,11,13-14,23-24,27,34H,7-10,12,15-17H2,(H2,32,37)/t23?,24-,27?/m1/s1
InChIKeyFZTQHWJCTDGFEW-BPLQSXGDSA-N
MW567.04 g/mol
LogP2.86
Rot. Bonds8

About 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide

4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide (PubChem CID 164984803) has the molecular formula C30H31ClN2O7 and a molecular weight of 567.04 g/mol. Its IUPAC name is 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide.

Molecular Properties

Compound Name4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
PubChem CID164984803
Molecular FormulaC30H31ClN2O7
Molecular Weight567.04 g/mol
Exact Mass566.18
IUPAC Name4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide
SMILESNC(=O)c1ccc(CC(=O)C(C[C@@H]2COCCO2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC(CO)OC3)cc1
InChIInChI=1S/C30H31ClN2O7/c31-22-6-5-20-10-23(15-34)40-16-21-14-33(29(36)13-26(21)25(20)11-22)27(12-24-17-38-7-8-39-24)28(35)9-18-1-3-19(4-2-18)30(32)37/h1-6,11,13-14,23-24,27,34H,7-10,12,15-17H2,(H2,32,37)/t23?,24-,27?/m1/s1
InChIKeyFZTQHWJCTDGFEW-BPLQSXGDSA-N
XLogP2.86
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.04
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide?
The IUPAC name of 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide (CID 164984803) is 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide.
What is the SMILES notation for 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide?
The canonical SMILES for 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide is NC(=O)c1ccc(CC(=O)C(C[C@@H]2COCCO2)n2cc3c(cc2=O)-c2cc(Cl)ccc2CC(CO)OC3)cc1.
What is the InChIKey of 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide?
The InChIKey is FZTQHWJCTDGFEW-BPLQSXGDSA-N. The full InChI is InChI=1S/C30H31ClN2O7/c31-22-6-5-20-10-23(15-34)40-16-21-14-33(29(36)13-26(21)25(20)11-22)27(12-24-17-38-7-8-39-24)28(35)9-18-1-3-19(4-2-18)30(32)37/h1-6,11,13-14,23-24,27,34H,7-10,12,15-17H2,(H2,32,37)/t23?,24-,27?/m1/s1.
What are the key properties of 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide?
4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide has a molecular weight of 567.04 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[15-chloro-10-(hydroxymethyl)-4-oxo-9-oxa-5-azatricyclo[10.4.0.02,7]hexadeca-1(12),2,6,13,15-pentaen-5-yl]-4-[(2R)-1,4-dioxan-2-yl]-2-oxobutyl]benzamide is sourced from PubChem (CID 164984803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).