[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane

C29H35FN2O3 — CID 159084606

IUPAC[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane
SMILESC.C[C@H](F)CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIInChI=1S/C28H31FN2O3.CH4/c1-17(29)15-30-12-11-27-21-14-20(32)8-7-19(21)13-24(30)28(27)10-9-22-25(27)23(34-28)16-31(22)26(33)18-5-3-2-4-6-18;/h2-8,14,17,22-25,32H,9-13,15-16H2,1H3;1H4/t17-,22?,23+,24?,25?,27?,28?;/m0./s1
InChIKeyKBHDXLSQFWGIMB-DZZYQUAZSA-N
MW478.61 g/mol
LogP4.33
Rot. Bonds3

About [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane

[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane (PubChem CID 159084606) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane.

Molecular Properties

Compound Name[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane
PubChem CID159084606
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane
SMILESC.C[C@H](F)CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1
InChIInChI=1S/C28H31FN2O3.CH4/c1-17(29)15-30-12-11-27-21-14-20(32)8-7-19(21)13-24(30)28(27)10-9-22-25(27)23(34-28)16-31(22)26(33)18-5-3-2-4-6-18;/h2-8,14,17,22-25,32H,9-13,15-16H2,1H3;1H4/t17-,22?,23+,24?,25?,27?,28?;/m0./s1
InChIKeyKBHDXLSQFWGIMB-DZZYQUAZSA-N
XLogP4.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane with MolForge

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Related Compounds

3-[(3S)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]-N,N-diethylbenzamide
CID 71510167
3-[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-5-carbonyl]benzonitrile
CID 90384921
(1R,3S,9S,10R)-5-benzoyl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-triene-15-carbonitrile
CID 90384416
(3S)-20-(cyclopropylmethyl)-5-[1-(3-phenylphenyl)ethenyl]-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90392354
(1R,2S,3S,6R,9S,10R)-5-benzhydryl-20-(cyclopropylmethyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-15-ol
CID 90384541
[(1R,2S,3S,6R,9S,10R)-20-(3-amino-2-hydroxypropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 118643267
[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 90384499
[(3S)-20-(3-amino-2-hydroxysulfanylpropyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129034824
[(3S)-15-hydroxy-4-methylidene-20-(3-phenylpropyl)-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 126694692
[(1R,2S,3S,6R,9S,10R)-20-(2-aminoethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
CID 129013675
N-[(1R,9R,10R,14R)-18-(cyclopropylmethyl)-4-hydroxy-19-oxa-18-azapentacyclo[7.6.3.110,13.01,10.02,7]nonadeca-2(7),3,5-trien-14-yl]benzamide
CID 102164844
N-[1-[4-hydroxy-10-methyl-16-(2-methylpropyl)-11-oxa-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-13-yl]butyl]-N-methylbenzamide
CID 126694349

Frequently Asked Questions

What is the IUPAC name of [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane?
The IUPAC name of [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane (CID 159084606) is [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane.
What is the SMILES notation for [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane?
The canonical SMILES for [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane is C.C[C@H](F)CN1CCC23c4cc(O)ccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)O1.
What is the InChIKey of [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane?
The InChIKey is KBHDXLSQFWGIMB-DZZYQUAZSA-N. The full InChI is InChI=1S/C28H31FN2O3.CH4/c1-17(29)15-30-12-11-27-21-14-20(32)8-7-19(21)13-24(30)28(27)10-9-22-25(27)23(34-28)16-31(22)26(33)18-5-3-2-4-6-18;/h2-8,14,17,22-25,32H,9-13,15-16H2,1H3;1H4/t17-,22?,23+,24?,25?,27?,28?;/m0./s1.
What are the key properties of [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane?
[(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane has a molecular weight of 478.61 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-20-[(2S)-2-fluoropropyl]-15-hydroxy-21-oxa-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone;methane is sourced from PubChem (CID 159084606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).