N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide

C29H28F2N4O6 — CID 121282892

IUPACN-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide
SMILESCC(C)N1CC2COCc3c(C(=O)N(N)C(=O)Cc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C29H28F2N4O6/c1-16(2)33-12-20-14-40-15-22-24(28(38)35(32)23(36)10-18-8-9-19(30)11-21(18)31)26(37)27(25(29(33)39)34(20)22)41-13-17-6-4-3-5-7-17/h3-9,11,16,20H,10,12-15,32H2,1-2H3
InChIKeyPGTLZBBYBDDOHN-UHFFFAOYSA-N
MW566.56 g/mol
LogP2.73
Rot. Bonds7

About N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide

N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide (PubChem CID 121282892) has the molecular formula C29H28F2N4O6 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide
PubChem CID121282892
Molecular FormulaC29H28F2N4O6
Molecular Weight566.56 g/mol
Exact Mass566.20
IUPAC NameN-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide
SMILESCC(C)N1CC2COCc3c(C(=O)N(N)C(=O)Cc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C29H28F2N4O6/c1-16(2)33-12-20-14-40-15-22-24(28(38)35(32)23(36)10-18-8-9-19(30)11-21(18)31)26(37)27(25(29(33)39)34(20)22)41-13-17-6-4-3-5-7-17/h3-9,11,16,20H,10,12-15,32H2,1-2H3
InChIKeyPGTLZBBYBDDOHN-UHFFFAOYSA-N
XLogP2.73
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide?
The IUPAC name of N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide (CID 121282892) is N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide.
What is the SMILES notation for N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide?
The canonical SMILES for N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide is CC(C)N1CC2COCc3c(C(=O)N(N)C(=O)Cc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c(n32)C1=O.
What is the InChIKey of N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide?
The InChIKey is PGTLZBBYBDDOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O6/c1-16(2)33-12-20-14-40-15-22-24(28(38)35(32)23(36)10-18-8-9-19(30)11-21(18)31)26(37)27(25(29(33)39)34(20)22)41-13-17-6-4-3-5-7-17/h3-9,11,16,20H,10,12-15,32H2,1-2H3.
What are the key properties of N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide?
N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide has a molecular weight of 566.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenyl)acetyl]-8,11-dioxo-10-phenylmethoxy-7-propan-2-yl-3-oxa-7,13-diazatricyclo[7.3.1.05,13]trideca-1(12),9-diene-12-carbohydrazide is sourced from PubChem (CID 121282892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).