CID 159579297

C33H28B100ClFN2O2 — CID 159579297

IUPAC—
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3cc(Cl)ccc23)C1c1ccc(F)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C33H28ClFN2O2.B100/c1-38-30-18-26-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(26)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-52(2)77(51)90(78(53(3)4)54(5)6)96(89(75(47)48)76(49)50)99(95(87(71(39)40)72(41)42)88(73(43)44)74(45)46)100(97(91(79(55(7)8)56(9)10)80(57(11)12)58(13)14)92(81(59(15)16)60(17)18)82(61(19)20)62(21)22)98(93(83(63(23)24)64(25)26)84(65(27)28)66(29)30)94(85(67(31)32)68(33)34)86(69(35)36)70(37)38/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;
InChIKeyVOWCSFABKVSDCG-UHFFFAOYSA-N
MW1620.25 g/mol
LogP-30.29
Rot. Bonds53

About CID 159579297

CID 159579297 (PubChem CID 159579297) has the molecular formula C33H28B100ClFN2O2 and a molecular weight of 1620.25 g/mol.

Molecular Properties

Compound NameCID 159579297
PubChem CID159579297
Molecular FormulaC33H28B100ClFN2O2
Molecular Weight1620.25 g/mol
Exact Mass1639.11
IUPAC Name—
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3cc(Cl)ccc23)C1c1ccc(F)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C33H28ClFN2O2.B100/c1-38-30-18-26-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(26)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-52(2)77(51)90(78(53(3)4)54(5)6)96(89(75(47)48)76(49)50)99(95(87(71(39)40)72(41)42)88(73(43)44)74(45)46)100(97(91(79(55(7)8)56(9)10)80(57(11)12)58(13)14)92(81(59(15)16)60(17)18)82(61(19)20)62(21)22)98(93(83(63(23)24)64(25)26)84(65(27)28)66(29)30)94(85(67(31)32)68(33)34)86(69(35)36)70(37)38/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;
InChIKeyVOWCSFABKVSDCG-UHFFFAOYSA-N
XLogP-30.29
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms139
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001620.25
LogP ≤ 5-30.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 160965577
CID 160965577
CID 159404668
CID 159404668
6-bromo-12-(4-fluorophenyl)-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978798
(1S)-12-(4-fluorophenyl)-18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 147615918
CID 159334085
CID 159334085
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978790
12-(4-fluorophenyl)-6,18-dimethoxy-19-[(3-methoxyphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978481
12-(4-fluorophenyl)-6,19-dimethoxy-18-[(4-methylsulfonylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978628
6,18-dimethoxy-19-phenylmethoxy-12-(1H-pyrrol-2-yl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978629
CID 158515410
CID 158515410
(12S)-12-(4-fluorophenyl)-19-methoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16(21),17,19-heptaene
CID 141353710
14-ethenyl-11-(4-fluorophenyl)-5-methoxy-15-[(Z)-prop-1-enyl]-4-[(4-pyrazol-1-ylphenyl)methoxy]-10,13-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),14-pentaene
CID 137467135

Frequently Asked Questions

What is the IUPAC name of CID 159579297?
The IUPAC name of CID 159579297 (CID 159579297) is not available.
What is the SMILES notation for CID 159579297?
The canonical SMILES for CID 159579297 is COc1cc2c(cc1OCc1ccccc1)CCN1C2Cc2c([nH]c3cc(Cl)ccc23)C1c1ccc(F)cc1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159579297?
The InChIKey is VOWCSFABKVSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN2O2.B100/c1-38-30-18-26-22(15-31(30)39-19-20-5-3-2-4-6-20)13-14-37-29(26)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-52(2)77(51)90(78(53(3)4)54(5)6)96(89(75(47)48)76(49)50)99(95(87(71(39)40)72(41)42)88(73(43)44)74(45)46)100(97(91(79(55(7)8)56(9)10)80(57(11)12)58(13)14)92(81(59(15)16)60(17)18)82(61(19)20)62(21)22)98(93(83(63(23)24)64(25)26)84(65(27)28)66(29)30)94(85(67(31)32)68(33)34)86(69(35)36)70(37)38/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;.
What are the key properties of CID 159579297?
CID 159579297 has a molecular weight of 1620.25 g/mol, XLogP of -30.29, 53 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159579297 is sourced from PubChem (CID 159579297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).