3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

About 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 147614302) has the molecular formula C27H21F2N3O6 and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name	3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID	147614302
Molecular Formula	C27H21F2N3O6
Molecular Weight	521.48 g/mol
Exact Mass	521.14
IUPAC Name	3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES	C[C@@H]1[C@@H](O)[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)O[C@H](CO)[C@@H]1O
InChI	InChI=1S/C27H21F2N3O6/c1-9-23(34)16(8-33)38-27(24(9)35)32-15-5-3-11(29)7-13(15)18-20-19(25(36)31-26(20)37)17-12-6-10(28)2-4-14(12)30-21(17)22(18)32/h2-7,9,16,23-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t9-,16+,23+,24+,27+/m0/s1
InChIKey	GCPJPZQWAHPFJC-UBPKXRHBSA-N
XLogP	2.84
TPSA	136.81 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 147614302) is 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is C[C@@H]1[C@@H](O)[C@H](n2c3ccc(F)cc3c3c4c(c5c6cc(F)ccc6[nH]c5c32)C(=O)NC4=O)O[C@H](CO)[C@@H]1O.

What is the InChIKey of 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is GCPJPZQWAHPFJC-UBPKXRHBSA-N. The full InChI is InChI=1S/C27H21F2N3O6/c1-9-23(34)16(8-33)38-27(24(9)35)32-15-5-3-11(29)7-13(15)18-20-19(25(36)31-26(20)37)17-12-6-10(28)2-4-14(12)30-21(17)22(18)32/h2-7,9,16,23-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t9-,16+,23+,24+,27+/m0/s1.

What are the key properties of 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 521.48 g/mol, XLogP of 2.84, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 147614302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).