CID 169230568

C14H16BN3O — CID 169230568

IUPAC—
SMILES[B]N1CC[C@@H]2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C14H16BN3O/c1-16-12-4-2-3-9-10-7-17(15)6-5-11(10)18(14(9)12)8-13(16)19/h2-4,10-11H,5-8H2,1H3/t10?,11-/m1/s1
InChIKeyNMLVHGUUHDTZFY-RRKGBCIJSA-N
MW253.11 g/mol
LogP0.72
Rot. Bonds

About CID 169230568

CID 169230568 (PubChem CID 169230568) has the molecular formula C14H16BN3O and a molecular weight of 253.11 g/mol.

Molecular Properties

Compound NameCID 169230568
PubChem CID169230568
Molecular FormulaC14H16BN3O
Molecular Weight253.11 g/mol
Exact Mass253.14
IUPAC Name—
SMILES[B]N1CC[C@@H]2C(C1)c1cccc3c1N2CC(=O)N3C
InChIInChI=1S/C14H16BN3O/c1-16-12-4-2-3-9-10-7-17(15)6-5-11(10)18(14(9)12)8-13(16)19/h2-4,10-11H,5-8H2,1H3/t10?,11-/m1/s1
InChIKeyNMLVHGUUHDTZFY-RRKGBCIJSA-N
XLogP0.72
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-12-(1-sulfanylethyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208176
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120
ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22735535
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208227
12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208132
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208594
ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 177128130
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208467
(2S,7R)-5-methyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-8,10,12(21),14,16,18-hexaene
CID 126700323
2-methoxy-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-one
CID 143468961

Frequently Asked Questions

What is the IUPAC name of CID 169230568?
The IUPAC name of CID 169230568 (CID 169230568) is not available.
What is the SMILES notation for CID 169230568?
The canonical SMILES for CID 169230568 is [B]N1CC[C@@H]2C(C1)c1cccc3c1N2CC(=O)N3C.
What is the InChIKey of CID 169230568?
The InChIKey is NMLVHGUUHDTZFY-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H16BN3O/c1-16-12-4-2-3-9-10-7-17(15)6-5-11(10)18(14(9)12)8-13(16)19/h2-4,10-11H,5-8H2,1H3/t10?,11-/m1/s1.
What are the key properties of CID 169230568?
CID 169230568 has a molecular weight of 253.11 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169230568 is sourced from PubChem (CID 169230568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).