(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

C24H28FN3O3 — CID 54663679

IUPAC(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
SMILESC/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CC
InChIInChI=1S/C24H28FN3O3/c1-3-5-16-8-11-19-22-21(23(30)26-12-15-6-9-17(25)10-7-15)18(14-29)20(27(22)4-2)13-28(19)24(16)31/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/b5-3-/t18-,20-,21+,22+/m0/s1
InChIKeyLOEDEPASPQELSH-IEITYQCZSA-N
MW425.50 g/mol
LogP2.32
Rot. Bonds6

About (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

(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 (PubChem CID 54663679) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54663679
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(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
SMILESC/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CC
InChIInChI=1S/C24H28FN3O3/c1-3-5-16-8-11-19-22-21(23(30)26-12-15-6-9-17(25)10-7-15)18(14-29)20(27(22)4-2)13-28(19)24(16)31/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/b5-3-/t18-,20-,21+,22+/m0/s1
InChIKeyLOEDEPASPQELSH-IEITYQCZSA-N
XLogP2.32
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(1S,9R,10R,11R)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662335
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-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 54662102
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-12-propyl-N-(pyridin-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662326
(1S,9R,10R,11R)-12-[(3-chlorophenyl)methyl]-N-ethyl-10-(hydroxymethyl)-6-oxo-5-prop-1-enyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 139032122
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-12-(1,3-thiazol-2-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664041
(1S,9R,10R,11R)-N-benzyl-12-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663159
(1R,9S,10S,11S)-12-acetyl-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663262
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-propyl-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide;(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-12-(pyridin-3-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662560
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-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)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-5-[(E)-prop-1-enyl]-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662340

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CC.
What is the InChIKey of (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?
The InChIKey is LOEDEPASPQELSH-IEITYQCZSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-3-5-16-8-11-19-22-21(23(30)26-12-15-6-9-17(25)10-7-15)18(14-29)20(27(22)4-2)13-28(19)24(16)31/h3,5-11,18,20-22,29H,4,12-14H2,1-2H3,(H,26,30)/b5-3-/t18-,20-,21+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54663679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).