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

C22H24FN3O4 — CID 54663203

IUPAC(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO
InChIInChI=1S/C22H24FN3O4/c1-2-18(28)26-17-11-25-16(4-3-5-19(25)29)21(26)20(15(17)12-27)22(30)24-10-13-6-8-14(23)9-7-13/h3-9,15,17,20-21,27H,2,10-12H2,1H3,(H,24,30)/t15-,17-,20+,21+/m1/s1
InChIKeyNNVHGZLEKKEECP-SLWXAUBPSA-N
MW413.45 g/mol
LogP1.20
Rot. Bonds5

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

(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663203) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54663203
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO
InChIInChI=1S/C22H24FN3O4/c1-2-18(28)26-17-11-25-16(4-3-5-19(25)29)21(26)20(15(17)12-27)22(30)24-10-13-6-8-14(23)9-7-13/h3-9,15,17,20-21,27H,2,10-12H2,1H3,(H,24,30)/t15-,17-,20+,21+/m1/s1
InChIKeyNNVHGZLEKKEECP-SLWXAUBPSA-N
XLogP1.20
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,9R,10R,11R)-N-benzyl-12-[2-(dimethylamino)acetyl]-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661879
(1S,9R,10R,11R)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664400
(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661931
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662877
(1S,9R,10R,11R)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663679
(1R,9S,10S,11S)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-12-ethyl-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663681
(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661426
(1S,9R,10R,11R)-N-ethyl-12-(4-fluorobenzoyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663390
(1R,9S,10S,11S)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-(1,3-thiazol-2-yl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664608
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N-phenyl-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663441
(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1S,9R,10R,11R)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664366
(1R,9S,10S,11S)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(Z)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-N-(cyclohexylmethyl)-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664363

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663203) is (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-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-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCC(=O)N1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)[C@@H]2CO.
What is the InChIKey of (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is NNVHGZLEKKEECP-SLWXAUBPSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-2-18(28)26-17-11-25-16(4-3-5-19(25)29)21(26)20(15(17)12-27)22(30)24-10-13-6-8-14(23)9-7-13/h3-9,15,17,20-21,27H,2,10-12H2,1H3,(H,24,30)/t15-,17-,20+,21+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).