CID 177178650

C19H29BIN2O3- — CID 177178650

IUPAC—
SMILES[B][I-]CCCCOc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2
InChIInChI=1S/C19H29BIN2O3/c1-13(2)18-19(25)22-15(12-24)10-14-6-7-16(11-17(14)23(18)3)26-9-5-4-8-21-20/h6-7,11,13,15,18,24H,4-5,8-10,12H2,1-3H3,(H,22,25)/q-1/t15-,18-/m1/s1
InChIKeyPYWPNVDCYSTGGV-CRAIPNDOSA-N
MW471.17 g/mol
LogP-1.49
Rot. Bonds8

About CID 177178650

CID 177178650 (PubChem CID 177178650) has the molecular formula C19H29BIN2O3- and a molecular weight of 471.17 g/mol.

Molecular Properties

Compound NameCID 177178650
PubChem CID177178650
Molecular FormulaC19H29BIN2O3-
Molecular Weight471.17 g/mol
Exact Mass471.13
IUPAC Name—
SMILES[B][I-]CCCCOc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2
InChIInChI=1S/C19H29BIN2O3/c1-13(2)18-19(25)22-15(12-24)10-14-6-7-16(11-17(14)23(18)3)26-9-5-4-8-21-20/h6-7,11,13,15,18,24H,4-5,8-10,12H2,1-3H3,(H,22,25)/q-1/t15-,18-/m1/s1
InChIKeyPYWPNVDCYSTGGV-CRAIPNDOSA-N
XLogP-1.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.17
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate
CID 123753240
(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178337
(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178957
(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178606
9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178495
[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate
CID 58476121
5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
CID 177178967
(2S)-5-(dithiolan-3-yl)-2-[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]pentanoic acid
CID 87402361
(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
CID 10805300
5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
CID 177178283
13-(hexoxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
CID 53462989
4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide
CID 177178507

Frequently Asked Questions

What is the IUPAC name of CID 177178650?
The IUPAC name of CID 177178650 (CID 177178650) is not available.
What is the SMILES notation for CID 177178650?
The canonical SMILES for CID 177178650 is [B][I-]CCCCOc1ccc2c(c1)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C2.
What is the InChIKey of CID 177178650?
The InChIKey is PYWPNVDCYSTGGV-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H29BIN2O3/c1-13(2)18-19(25)22-15(12-24)10-14-6-7-16(11-17(14)23(18)3)26-9-5-4-8-21-20/h6-7,11,13,15,18,24H,4-5,8-10,12H2,1-3H3,(H,22,25)/q-1/t15-,18-/m1/s1.
What are the key properties of CID 177178650?
CID 177178650 has a molecular weight of 471.17 g/mol, XLogP of -1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177178650 is sourced from PubChem (CID 177178650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).