4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

C32H35FN4O2 — CID 25231115

IUPAC4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cccc2c(CCN3CC4(CCCCC4)Oc4cc(Nc5ccnc6c5CCC6O)cc(F)c43)c[nH]c12
InChIInChI=1S/C32H35FN4O2/c1-20-6-5-7-23-21(18-35-29(20)23)11-15-37-19-32(12-3-2-4-13-32)39-28-17-22(16-25(33)31(28)37)36-26-10-14-34-30-24(26)8-9-27(30)38/h5-7,10,14,16-18,27,35,38H,2-4,8-9,11-13,15,19H2,1H3,(H,34,36)
InChIKeyYRCXXEQIIPZLEB-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.88
Rot. Bonds5

About 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol

4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (PubChem CID 25231115) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.

Molecular Properties

Compound Name4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
PubChem CID25231115
Molecular FormulaC32H35FN4O2
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC Name4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
SMILESCc1cccc2c(CCN3CC4(CCCCC4)Oc4cc(Nc5ccnc6c5CCC6O)cc(F)c43)c[nH]c12
InChIInChI=1S/C32H35FN4O2/c1-20-6-5-7-23-21(18-35-29(20)23)11-15-37-19-32(12-3-2-4-13-32)39-28-17-22(16-25(33)31(28)37)36-26-10-14-34-30-24(26)8-9-27(30)38/h5-7,10,14,16-18,27,35,38H,2-4,8-9,11-13,15,19H2,1H3,(H,34,36)
InChIKeyYRCXXEQIIPZLEB-UHFFFAOYSA-N
XLogP6.88
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol with MolForge

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Related Compounds

2-((4-(5-fluoro-1H-indol-3-yl)-5,6-dihydropyridin-1(2H)-yl)methyl)-8-methoxy-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 9844300
2-((4-(5-fluoro-1H-indol-3-yl)-5,6-dihydropyridin-1(2H)-yl)methyl)-8-methoxy-4-propyl-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 9932697
2-((4-(5-fluoro-1H-indol-3-yl)-5,6-dihydropyridin-1(2H)-yl)methyl)-8-methoxy-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 9952481
4-ethyl-2-((4-(5-fluoro-1H-indol-3-yl)-5,6-dihydropyridin-1(2H)-yl)methyl)-8-methoxy-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 9953959
4-[[4-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol
CID 25206372
(1R)-1-(6-methoxyquinolin-4-yl)-2-[4-[(7-phenylmethoxy-1H-indol-2-yl)methylamino]piperidin-1-yl]ethanol
CID 44535667
6-[4-(5-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-ylmethyl]-7,8-dihydro-6H-5-oxa-1aza-phenanthrene
CID 10223484
(6r)-6-[4-(5-Fluoro-1h-indol-3-yl)-3,6-dihydro-2h-pyridin-1-ylmethyl]-7,8-dihydro-6h-5-oxa-1aza-phenanthrene
CID 9823036
4-[3-[2-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]phenyl]morpholine
CID 10142488
(2S)-1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol
CID 11238143
(6s)-6-[4-(5-Fluoro-1h-indol-3-yl)-3,6-dihydro-2h-pyridin-1-ylmethyl]-7,8-dihydro-6h-5-oxa-1aza-phenanthrene
CID 20795043
1-(9H-carbazol-4-yloxy)-3-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]methylamino]propan-2-ol
CID 23553488

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The IUPAC name of 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol (CID 25231115) is 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol.
What is the SMILES notation for 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The canonical SMILES for 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is Cc1cccc2c(CCN3CC4(CCCCC4)Oc4cc(Nc5ccnc6c5CCC6O)cc(F)c43)c[nH]c12.
What is the InChIKey of 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
The InChIKey is YRCXXEQIIPZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-20-6-5-7-23-21(18-35-29(20)23)11-15-37-19-32(12-3-2-4-13-32)39-28-17-22(16-25(33)31(28)37)36-26-10-14-34-30-24(26)8-9-27(30)38/h5-7,10,14,16-18,27,35,38H,2-4,8-9,11-13,15,19H2,1H3,(H,34,36).
What are the key properties of 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol?
4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol has a molecular weight of 526.66 g/mol, XLogP of 6.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[2-(7-methyl-1H-indol-3-yl)ethyl]spiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-7-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-ol is sourced from PubChem (CID 25231115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).