(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C24H31FN4O3 — CID 54663311

IUPAC(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C
InChIInChI=1S/C24H31FN4O3/c1-27(2)11-5-10-26-23(31)21-18(14-30)20-13-29-19(22(21)28(20)3)9-8-17(24(29)32)15-6-4-7-16(25)12-15/h4,6-9,12,18,20-22,30H,5,10-11,13-14H2,1-3H3,(H,26,31)/t18-,20-,21+,22+/m1/s1
InChIKeyDVGNWEZDEJWLNP-YJMBLLCNSA-N
MW442.54 g/mol
LogP1.32
Rot. Bonds7

About (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663311) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663311
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C
InChIInChI=1S/C24H31FN4O3/c1-27(2)11-5-10-26-23(31)21-18(14-30)20-13-29-19(22(21)28(20)3)9-8-17(24(29)32)15-6-4-7-16(25)12-15/h4,6-9,12,18,20-22,30H,5,10-11,13-14H2,1-3H3,(H,26,31)/t18-,20-,21+,22+/m1/s1
InChIKeyDVGNWEZDEJWLNP-YJMBLLCNSA-N
XLogP1.32
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660977
(1R,9S,10S,11S)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662445
(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661967
(1S,9R,10R,11R)-12-acetyl-N-(cyclopropylmethyl)-5-(3-fluorophenyl)-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663085
(1R,9S,10S,11S)-N-cyclohexyl-5-(4-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664708
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-N-[(3-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663211
(1R,9S,10S,11S)-5-(4-fluorophenyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661446
(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664760
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-5-phenyl-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664224
(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662071
(1R,9S,10S,11S)-10-(hydroxymethyl)-11-N-(2-methoxyethyl)-6-oxo-5-phenyl-12-N-propan-2-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54663718
(1R,9S,10S,11S)-12-acetyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661520

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663311) is (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CN(C)CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2C.
What is the InChIKey of (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is DVGNWEZDEJWLNP-YJMBLLCNSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-27(2)11-5-10-26-23(31)21-18(14-30)20-13-29-19(22(21)28(20)3)9-8-17(24(29)32)15-6-4-7-16(25)12-15/h4,6-9,12,18,20-22,30H,5,10-11,13-14H2,1-3H3,(H,26,31)/t18-,20-,21+,22+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).