3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H30FN5O — CID 136657808

IUPAC3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1
InChIInChI=1S/C26H30FN5O/c27-18-6-7-20-17(15-18)5-8-22-21(20)16-25(29-22)28-11-14-31-12-9-19(10-13-31)32-24-4-2-1-3-23(24)30-26(32)33/h1-4,6-7,15,19,21-22H,5,8-14,16H2,(H,28,29)(H,30,33)/t21-,22+/m0/s1
InChIKeyLXTCYASYKJHKBU-FCHUYYIVSA-N
MW447.56 g/mol
LogP3.60
Rot. Bonds4

About 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 136657808) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID136657808
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1
InChIInChI=1S/C26H30FN5O/c27-18-6-7-20-17(15-18)5-8-22-21(20)16-25(29-22)28-11-14-31-12-9-19(10-13-31)32-24-4-2-1-3-23(24)30-26(32)33/h1-4,6-7,15,19,21-22H,5,8-14,16H2,(H,28,29)(H,30,33)/t21-,22+/m0/s1
InChIKeyLXTCYASYKJHKBU-FCHUYYIVSA-N
XLogP3.60
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 136500375
1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one
CID 136650944
3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 59978923
3-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735754
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538
3-[1-[3-(4-fluoroanilino)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968540
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932
2-[4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 18187410
4-fluoro-N-[2-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 44573689
1-(2-fluorophenyl)-3-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]urea
CID 53470261

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 136657808) is 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1.
What is the InChIKey of 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is LXTCYASYKJHKBU-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H30FN5O/c27-18-6-7-20-17(15-18)5-8-22-21(20)16-25(29-22)28-11-14-31-12-9-19(10-13-31)32-24-4-2-1-3-23(24)30-26(32)33/h1-4,6-7,15,19,21-22H,5,8-14,16H2,(H,28,29)(H,30,33)/t21-,22+/m0/s1.
What are the key properties of 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 447.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 136657808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).