11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C20H21ClF2N6O4 — CID 145434740

IUPAC11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC(=O)NCC1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3
InChIInChI=1S/C20H21ClF2N6O4/c1-10(30)24-7-11-8-29-18(19(31)27(2)33-11)12-9-28(6-5-14(12)26-29)20(32)25-15-4-3-13(22)16(21)17(15)23/h3-4,11H,5-9H2,1-2H3,(H,24,30)(H,25,32)
InChIKeyOOAYXUXHKQTTCE-UHFFFAOYSA-N
MW482.88 g/mol
LogP1.93
Rot. Bonds3

About 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434740) has the molecular formula C20H21ClF2N6O4 and a molecular weight of 482.88 g/mol. Its IUPAC name is 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434740
Molecular FormulaC20H21ClF2N6O4
Molecular Weight482.88 g/mol
Exact Mass482.13
IUPAC Name11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCC(=O)NCC1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3
InChIInChI=1S/C20H21ClF2N6O4/c1-10(30)24-7-11-8-29-18(19(31)27(2)33-11)12-9-28(6-5-14(12)26-29)20(32)25-15-4-3-13(22)16(21)17(15)23/h3-4,11H,5-9H2,1-2H3,(H,24,30)(H,25,32)
InChIKeyOOAYXUXHKQTTCE-UHFFFAOYSA-N
XLogP1.93
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434740) is 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CC(=O)NCC1Cn2nc3c(c2C(=O)N(C)O1)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3.
What is the InChIKey of 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is OOAYXUXHKQTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N6O4/c1-10(30)24-7-11-8-29-18(19(31)27(2)33-11)12-9-28(6-5-14(12)26-29)20(32)25-15-4-3-13(22)16(21)17(15)23/h3-4,11H,5-9H2,1-2H3,(H,24,30)(H,25,32).
What are the key properties of 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 482.88 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(acetamidomethyl)-N-(3-chloro-2,4-difluorophenyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145434740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).