CID 160772384

C30H43B6N7O5 — CID 160772384

IUPAC—
SMILESC.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2.[B]B([B])B([B])[B]
InChIInChI=1S/C15H19N5O2.C14H20N2O3.CH4.B6/c1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-14(2,3)19-13(17)16-7-8-18-12-6-5-10(15-4)9-11(12)16;;1-5(2)6(3)4/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);5-6,9,15H,7-8H2,1-4H3;1H4;
InChIKeyTWWQSZQUWZPMDV-UHFFFAOYSA-N
MW646.59 g/mol
LogP2.80
Rot. Bonds5

About CID 160772384

CID 160772384 (PubChem CID 160772384) has the molecular formula C30H43B6N7O5 and a molecular weight of 646.59 g/mol.

Molecular Properties

Compound NameCID 160772384
PubChem CID160772384
Molecular FormulaC30H43B6N7O5
Molecular Weight646.59 g/mol
Exact Mass647.39
IUPAC Name—
SMILESC.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2.[B]B([B])B([B])[B]
InChIInChI=1S/C15H19N5O2.C14H20N2O3.CH4.B6/c1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-14(2,3)19-13(17)16-7-8-18-12-6-5-10(15-4)9-11(12)16;;1-5(2)6(3)4/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);5-6,9,15H,7-8H2,1-4H3;1H4;
InChIKeyTWWQSZQUWZPMDV-UHFFFAOYSA-N
XLogP2.80
TPSA124.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.59
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane
CID 160909927
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea
CID 23729221
1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzothiazin-6-yl]-1,3-dimethylurea
CID 23729197
2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
formic acid;4-(1H-imidazol-5-ylmethyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 143417281
methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59661951
3,3,3-trifluoro-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]propane-1-sulfonamide
CID 59261322
(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 25112954
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 59261113
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123205709

Frequently Asked Questions

What is the IUPAC name of CID 160772384?
The IUPAC name of CID 160772384 (CID 160772384) is not available.
What is the SMILES notation for CID 160772384?
The canonical SMILES for CID 160772384 is C.CNC(=O)N(C)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCO2.[B]B([B])B([B])[B].
What is the InChIKey of CID 160772384?
The InChIKey is TWWQSZQUWZPMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2.C14H20N2O3.CH4.B6/c1-16-15(21)19(2)12-3-4-14-13(7-12)20(5-6-22-14)9-11-8-17-10-18-11;1-14(2,3)19-13(17)16-7-8-18-12-6-5-10(15-4)9-11(12)16;;1-5(2)6(3)4/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,21)(H,17,18);5-6,9,15H,7-8H2,1-4H3;1H4;.
What are the key properties of CID 160772384?
CID 160772384 has a molecular weight of 646.59 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160772384 is sourced from PubChem (CID 160772384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).