CID 160965577

C33H28B49BrFN2O2 — CID 160965577

IUPAC—
SMILESCOc1cc2c(cc1OCc1ccccc1)C1Cc3c([nH]c4cc(Br)ccc34)C(c3ccc(F)cc3)N1CC2.[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/C33H28BrFN2O2.B49/c1-38-30-15-22-13-14-37-29(26(22)18-31(30)39-19-20-5-3-2-4-6-20)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-26-39(27(2)3)45(38(24)25)48(44(36(20)21)37(22)23)49(46(40(28(4)5)29(6)7)41(30(8)9)31(10)11)47(42(32(12)13)33(14)15)43(34(16)17)35(18)19/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;
InChIKeyCVYSGNRPCCQZDG-UHFFFAOYSA-N
MW1113.29 g/mol
LogP-10.76
Rot. Bonds28

About CID 160965577

CID 160965577 (PubChem CID 160965577) has the molecular formula C33H28B49BrFN2O2 and a molecular weight of 1113.29 g/mol.

Molecular Properties

Compound NameCID 160965577
PubChem CID160965577
Molecular FormulaC33H28B49BrFN2O2
Molecular Weight1113.29 g/mol
Exact Mass1121.59
IUPAC Name—
SMILESCOc1cc2c(cc1OCc1ccccc1)C1Cc3c([nH]c4cc(Br)ccc34)C(c3ccc(F)cc3)N1CC2.[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/C33H28BrFN2O2.B49/c1-38-30-15-22-13-14-37-29(26(22)18-31(30)39-19-20-5-3-2-4-6-20)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-26-39(27(2)3)45(38(24)25)48(44(36(20)21)37(22)23)49(46(40(28(4)5)29(6)7)41(30(8)9)31(10)11)47(42(32(12)13)33(14)15)43(34(16)17)35(18)19/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;
InChIKeyCVYSGNRPCCQZDG-UHFFFAOYSA-N
XLogP-10.76
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms88
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001113.29
LogP ≤ 5-10.76
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 159579297
CID 159579297
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
CID 159404668
CID 159404668
CID 159334085
CID 159334085
(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
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-[(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)-6,19-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 160965577?
The IUPAC name of CID 160965577 (CID 160965577) is not available.
What is the SMILES notation for CID 160965577?
The canonical SMILES for CID 160965577 is COc1cc2c(cc1OCc1ccccc1)C1Cc3c([nH]c4cc(Br)ccc34)C(c3ccc(F)cc3)N1CC2.[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 160965577?
The InChIKey is CVYSGNRPCCQZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrFN2O2.B49/c1-38-30-15-22-13-14-37-29(26(22)18-31(30)39-19-20-5-3-2-4-6-20)17-27-25-12-9-23(34)16-28(25)36-32(27)33(37)21-7-10-24(35)11-8-21;1-26-39(27(2)3)45(38(24)25)48(44(36(20)21)37(22)23)49(46(40(28(4)5)29(6)7)41(30(8)9)31(10)11)47(42(32(12)13)33(14)15)43(34(16)17)35(18)19/h2-12,15-16,18,29,33,36H,13-14,17,19H2,1H3;.
What are the key properties of CID 160965577?
CID 160965577 has a molecular weight of 1113.29 g/mol, XLogP of -10.76, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160965577 is sourced from PubChem (CID 160965577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).