(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

C36H44N4O4 — CID 46903282

IUPAC(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C
InChIInChI=1S/C36H44N4O4/c1-24-19-40(25(2)22-41)36(42)35-34(29-12-8-9-13-30(29)39(35)5)28-11-7-6-10-27(28)23-44-33(24)21-37(3)20-26-14-15-31-32(18-26)43-17-16-38(31)4/h6-15,18,24-25,33,41H,16-17,19-23H2,1-5H3/t24-,25-,33+/m1/s1
InChIKeyMCGBAAIIZRDNLV-PHLCOOFXSA-N
MW596.77 g/mol
LogP5.16
Rot. Bonds6

About (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (PubChem CID 46903282) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.

Molecular Properties

Compound Name(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
PubChem CID46903282
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C
InChIInChI=1S/C36H44N4O4/c1-24-19-40(25(2)22-41)36(42)35-34(29-12-8-9-13-30(29)39(35)5)28-11-7-6-10-27(28)23-44-33(24)21-37(3)20-26-14-15-31-32(18-26)43-17-16-38(31)4/h6-15,18,24-25,33,41H,16-17,19-23H2,1-5H3/t24-,25-,33+/m1/s1
InChIKeyMCGBAAIIZRDNLV-PHLCOOFXSA-N
XLogP5.16
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
The IUPAC name of (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (CID 46903282) is (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.
What is the SMILES notation for (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
The canonical SMILES for (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C.
What is the InChIKey of (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
The InChIKey is MCGBAAIIZRDNLV-PHLCOOFXSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-24-19-40(25(2)22-41)36(42)35-34(29-12-8-9-13-30(29)39(35)5)28-11-7-6-10-27(28)23-44-33(24)21-37(3)20-26-14-15-31-32(18-26)43-17-16-38(31)4/h6-15,18,24-25,33,41H,16-17,19-23H2,1-5H3/t24-,25-,33+/m1/s1.
What are the key properties of (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one has a molecular weight of 596.77 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is sourced from PubChem (CID 46903282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).