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

C25H30FN3O3 — CID 54662382

IUPAC(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1N2CC1CC1
InChIInChI=1S/C25H30FN3O3/c1-2-11-27-24(31)22-18(14-30)21-13-29-20(23(22)28(21)12-15-7-8-15)10-9-17(25(29)32)16-5-3-4-6-19(16)26/h3-6,9-10,15,18,21-23,30H,2,7-8,11-14H2,1H3,(H,27,31)/t18-,21-,22+,23+/m0/s1
InChIKeyNHJZSEBYKHSKNV-XSEFMFLKSA-N
MW439.53 g/mol
LogP2.55
Rot. Bonds7

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

(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662382) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662382
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1N2CC1CC1
InChIInChI=1S/C25H30FN3O3/c1-2-11-27-24(31)22-18(14-30)21-13-29-20(23(22)28(21)12-15-7-8-15)10-9-17(25(29)32)16-5-3-4-6-19(16)26/h3-6,9-10,15,18,21-23,30H,2,7-8,11-14H2,1H3,(H,27,31)/t18-,21-,22+,23+/m0/s1
InChIKeyNHJZSEBYKHSKNV-XSEFMFLKSA-N
XLogP2.55
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-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-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
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663826
(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-N-ethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663675
(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661397
(1R,9S,10S,11S)-12-(cyclopropylmethyl)-N-ethyl-10-(hydroxymethyl)-6-oxo-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663614
(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
methyl (1S,9R,10R,11R)-12-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-phenyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxylate
CID 54664342
(1S,9R,10R,11R)-10-(hydroxymethyl)-5-(2-methoxyphenyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide
CID 54664625
(1S,9R,10R,11R)-12-ethyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661622
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663617
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662382) is (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-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-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1N2CC1CC1.
What is the InChIKey of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is NHJZSEBYKHSKNV-XSEFMFLKSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-2-11-27-24(31)22-18(14-30)21-13-29-20(23(22)28(21)12-15-7-8-15)10-9-17(25(29)32)16-5-3-4-6-19(16)26/h3-6,9-10,15,18,21-23,30H,2,7-8,11-14H2,1H3,(H,27,31)/t18-,21-,22+,23+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 2.55, 7 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-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).