CID 171081342

C33H38BFN10O4S — CID 171081342

IUPAC—
SMILES[B]c1cnc(Nc2ccc(S(=O)(=O)NCCN(C)c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)cc2)nc1Nc1cccc(F)c1C(N)=O
InChIInChI=1S/C33H38BFN10O4S/c1-32(2)18-33(3,4)29(32)44-28(47)19-15-38-31(39-16-19)45(5)14-13-40-50(48,49)21-11-9-20(10-12-21)41-30-37-17-22(34)27(43-30)42-24-8-6-7-23(35)25(24)26(36)46/h6-12,15-17,29,40H,13-14,18H2,1-5H3,(H2,36,46)(H,44,47)(H2,37,41,42,43)
InChIKeyOOXBHWRADHVBON-UHFFFAOYSA-N
MW700.61 g/mol
LogP2.75
Rot. Bonds13

About CID 171081342

CID 171081342 (PubChem CID 171081342) has the molecular formula C33H38BFN10O4S and a molecular weight of 700.61 g/mol.

Molecular Properties

Compound NameCID 171081342
PubChem CID171081342
Molecular FormulaC33H38BFN10O4S
Molecular Weight700.61 g/mol
Exact Mass700.29
IUPAC Name—
SMILES[B]c1cnc(Nc2ccc(S(=O)(=O)NCCN(C)c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)cc2)nc1Nc1cccc(F)c1C(N)=O
InChIInChI=1S/C33H38BFN10O4S/c1-32(2)18-33(3,4)29(32)44-28(47)19-15-38-31(39-16-19)45(5)14-13-40-50(48,49)21-11-9-20(10-12-21)41-30-37-17-22(34)27(43-30)42-24-8-6-7-23(35)25(24)26(36)46/h6-12,15-17,29,40H,13-14,18H2,1-5H3,(H2,36,46)(H,44,47)(H2,37,41,42,43)
InChIKeyOOXBHWRADHVBON-UHFFFAOYSA-N
XLogP2.75
TPSA197.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.61
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
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4-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methylbenzenesulfonamide
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CID 90431726
3-[(5,11-Dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzenesulfonamide
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N-[1-[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
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CID 132005219
5,8,11-Trimethyl-2-[3-(4-prop-2-enoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005228
5,8,11-Trimethyl-2-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 132005229
N-[3-[[4-[(5,8,11-trimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]sulfonylamino]phenyl]prop-2-enamide
CID 132005231
5,8,11-Trimethyl-2-[3-(4-propanoylpiperazin-1-yl)sulfonylanilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
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Frequently Asked Questions

What is the IUPAC name of CID 171081342?
The IUPAC name of CID 171081342 (CID 171081342) is not available.
What is the SMILES notation for CID 171081342?
The canonical SMILES for CID 171081342 is [B]c1cnc(Nc2ccc(S(=O)(=O)NCCN(C)c3ncc(C(=O)NC4C(C)(C)CC4(C)C)cn3)cc2)nc1Nc1cccc(F)c1C(N)=O.
What is the InChIKey of CID 171081342?
The InChIKey is OOXBHWRADHVBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BFN10O4S/c1-32(2)18-33(3,4)29(32)44-28(47)19-15-38-31(39-16-19)45(5)14-13-40-50(48,49)21-11-9-20(10-12-21)41-30-37-17-22(34)27(43-30)42-24-8-6-7-23(35)25(24)26(36)46/h6-12,15-17,29,40H,13-14,18H2,1-5H3,(H2,36,46)(H,44,47)(H2,37,41,42,43).
What are the key properties of CID 171081342?
CID 171081342 has a molecular weight of 700.61 g/mol, XLogP of 2.75, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171081342 is sourced from PubChem (CID 171081342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).