CID 159404668

C34H30B17ClFN2O3 — CID 159404668

IUPAC—
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(Cl)cc4)c(OC)cc2CCN1C3c1ccc(F)cc1.[B][B]B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C34H30ClFN2O3.B17/c1-39-25-11-12-29-27(16-25)28-17-30-26-18-32(41-19-20-3-7-23(35)8-4-20)31(40-2)15-22(26)13-14-38(30)34(33(28)37-29)21-5-9-24(36)10-6-21;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h3-12,15-16,18,30,34,37H,13-14,17,19H2,1-2H3;
InChIKeyCBVHBIVOTVMAGX-UHFFFAOYSA-N
MW752.88 g/mol
LogP1.33
Rot. Bonds13

About CID 159404668

CID 159404668 (PubChem CID 159404668) has the molecular formula C34H30B17ClFN2O3 and a molecular weight of 752.88 g/mol.

Molecular Properties

Compound NameCID 159404668
PubChem CID159404668
Molecular FormulaC34H30B17ClFN2O3
Molecular Weight752.88 g/mol
Exact Mass755.35
IUPAC Name—
SMILESCOc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(Cl)cc4)c(OC)cc2CCN1C3c1ccc(F)cc1.[B][B]B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C34H30ClFN2O3.B17/c1-39-25-11-12-29-27(16-25)28-17-30-26-18-32(41-19-20-3-7-23(35)8-4-20)31(40-2)15-22(26)13-14-38(30)34(33(28)37-29)21-5-9-24(36)10-6-21;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h3-12,15-16,18,30,34,37H,13-14,17,19H2,1-2H3;
InChIKeyCBVHBIVOTVMAGX-UHFFFAOYSA-N
XLogP1.33
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.88
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 159334085
CID 159334085
CID 160965577
CID 160965577
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
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
12-(4-fluorophenyl)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 145375342
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
(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
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]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 131978869
(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

Frequently Asked Questions

What is the IUPAC name of CID 159404668?
The IUPAC name of CID 159404668 (CID 159404668) is not available.
What is the SMILES notation for CID 159404668?
The canonical SMILES for CID 159404668 is COc1ccc2[nH]c3c(c2c1)CC1c2cc(OCc4ccc(Cl)cc4)c(OC)cc2CCN1C3c1ccc(F)cc1.[B][B]B(B([B])[B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159404668?
The InChIKey is CBVHBIVOTVMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN2O3.B17/c1-39-25-11-12-29-27(16-25)28-17-30-26-18-32(41-19-20-3-7-23(35)8-4-20)31(40-2)15-22(26)13-14-38(30)34(33(28)37-29)21-5-9-24(36)10-6-21;1-10-15(11(2)3)17(14(8)9)16(12(4)5)13(6)7/h3-12,15-16,18,30,34,37H,13-14,17,19H2,1-2H3;.
What are the key properties of CID 159404668?
CID 159404668 has a molecular weight of 752.88 g/mol, XLogP of 1.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159404668 is sourced from PubChem (CID 159404668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).