CID 176959142

C30H30B7ClFN7O3 — CID 176959142

IUPAC—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2NCOC(=O)C(N)C(C)CC)-c2c1c(Cl)nn2C([B])([B])C([B])([B])[B]
InChIInChI=1S/C30H30B7ClFN7O3/c1-5-13(2)22(40)27(47)48-12-44-26-20-8-15(10-43-26)24-21(25(38)45-46(24)30(36,37)29(33,34)35)28(31,32)19(11-42-4)23(41)17-7-6-16(39)9-18(17)14(3)49-20/h6-11,13-14,22H,5,12,40-41H2,1-4H3,(H,43,44)/b23-19+,42-11+/t13?,14-,22?/m1/s1
InChIKeyROVTTYIXMAIRCD-LWGQTKTISA-N
MW666.75 g/mol
LogP1.56
Rot. Bonds9

About CID 176959142

CID 176959142 (PubChem CID 176959142) has the molecular formula C30H30B7ClFN7O3 and a molecular weight of 666.75 g/mol.

Molecular Properties

Compound NameCID 176959142
PubChem CID176959142
Molecular FormulaC30H30B7ClFN7O3
Molecular Weight666.75 g/mol
Exact Mass667.27
IUPAC Name—
SMILES[B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2NCOC(=O)C(N)C(C)CC)-c2c1c(Cl)nn2C([B])([B])C([B])([B])[B]
InChIInChI=1S/C30H30B7ClFN7O3/c1-5-13(2)22(40)27(47)48-12-44-26-20-8-15(10-43-26)24-21(25(38)45-46(24)30(36,37)29(33,34)35)28(31,32)19(11-42-4)23(41)17-7-6-16(39)9-18(17)14(3)49-20/h6-11,13-14,22H,5,12,40-41H2,1-4H3,(H,43,44)/b23-19+,42-11+/t13?,14-,22?/m1/s1
InChIKeyROVTTYIXMAIRCD-LWGQTKTISA-N
XLogP1.56
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.75
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 176959126
CID 176959126
CID 176959039
CID 176959039
CID 170791916
CID 170791916
CID 176959058
CID 176959058
CID 170791982
CID 170791982
CID 176959046
CID 176959046
CID 170791918
CID 170791918
[[(10Z,13Z)-10-amino-13-carbonochloridimidoyl-14-(ethylamino)-6-fluoro-3-methyl-11-(methyliminomethyl)-2-oxa-17-azatricyclo[13.3.1.04,9]nonadeca-1(18),4(9),5,7,10,13,15(19),16-octaen-18-yl]amino]methyl 2-aminoacetate
CID 176959097
(8Z)-5-chloro-3-ethyl-13-fluoro-16-methyl-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaene-9,19-diamine
CID 176959074
(8E,16R)-9-amino-3-ethyl-13-fluoro-16-methyl-19-(methylamino)-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaen-7-one
CID 171529544
CID 170791960
CID 170791960
CID 176958999
CID 176958999

Frequently Asked Questions

What is the IUPAC name of CID 176959142?
The IUPAC name of CID 176959142 (CID 176959142) is not available.
What is the SMILES notation for CID 176959142?
The canonical SMILES for CID 176959142 is [B]C1([B])C(/C=N/C)=C(/N)c2ccc(F)cc2[C@@H](C)Oc2cc(cnc2NCOC(=O)C(N)C(C)CC)-c2c1c(Cl)nn2C([B])([B])C([B])([B])[B].
What is the InChIKey of CID 176959142?
The InChIKey is ROVTTYIXMAIRCD-LWGQTKTISA-N. The full InChI is InChI=1S/C30H30B7ClFN7O3/c1-5-13(2)22(40)27(47)48-12-44-26-20-8-15(10-43-26)24-21(25(38)45-46(24)30(36,37)29(33,34)35)28(31,32)19(11-42-4)23(41)17-7-6-16(39)9-18(17)14(3)49-20/h6-11,13-14,22H,5,12,40-41H2,1-4H3,(H,43,44)/b23-19+,42-11+/t13?,14-,22?/m1/s1.
What are the key properties of CID 176959142?
CID 176959142 has a molecular weight of 666.75 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176959142 is sourced from PubChem (CID 176959142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).